GENERAL INFO

Title: rimsulfuron_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430916
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H17N5O7S2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2140.81306301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2602 1.8697 -3.7349 4.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6699 -174.5207 -187.3392 11.8682 -11.7331 17.9402

JOB |

Energies

Energy Value Units
SCF Done: -2140.81306301 Eh
Zero-point correction 0.330743 Eh
Thermal correction to Energy 0.357962 Eh
Thermal correction to Enthalpy 0.358906 Eh
Thermal correction to Gibbs Free Energy 0.271931 Eh
Sum of electronic and zero-point Energies -2140.482320 Eh
Sum of electronic and thermal Energies -2140.455101 Eh
Sum of electronic and thermal Enthalpies -2140.454157 Eh
Sum of electronic and thermal Free Energies -2140.541132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2602 1.8697 -3.7349 4.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6699 -174.5207 -187.3392 11.8682 -11.7331 17.9402

JOB |

Energies

Energy Value Units
SCF Done: -2140.81306301 Eh

Energy Value Units
HF -2140.813063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2602 1.8697 -3.7349 4.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6699 -174.5207 -187.3392 11.8682 -11.7331 17.9402

JOB |

Energies

Energy Value Units
SCF Done: -2140.81306301 Eh

Energy Value Units
HF -2140.813063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2602 1.8697 -3.7349 4.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6699 -174.5207 -187.3392 11.8682 -11.7331 17.9402

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -2141.00767244 Eh

Energy Value Units
HF -2141.0076724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9196 1.9608 -3.5969 4.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9607 -173.3648 -185.5273 11.1436 -11.4051 17.2303

Report data Creative Commons License
This HTML file Creative Commons License