GENERAL INFO

Title: rimsulfuron_CONF19_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430918
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: -2140.81066475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5149 -4.3497 3.2702 9.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0308 -173.9620 -164.0906 -2.8026 2.9132 1.4533

JOB |

Energies

Energy Value Units
SCF Done: -2140.81066475 Eh
Zero-point correction 0.330998 Eh
Thermal correction to Energy 0.358241 Eh
Thermal correction to Enthalpy 0.359186 Eh
Thermal correction to Gibbs Free Energy 0.271360 Eh
Sum of electronic and zero-point Energies -2140.479667 Eh
Sum of electronic and thermal Energies -2140.452423 Eh
Sum of electronic and thermal Enthalpies -2140.451479 Eh
Sum of electronic and thermal Free Energies -2140.539304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5149 -4.3497 3.2702 9.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0308 -173.9620 -164.0906 -2.8027 2.9132 1.4533

JOB |

Energies

Energy Value Units
SCF Done: -2140.81066475 Eh

Energy Value Units
HF -2140.8106647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5149 -4.3497 3.2702 9.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0308 -173.9620 -164.0906 -2.8027 2.9132 1.4533

JOB |

Energies

Energy Value Units
SCF Done: -2140.81066475 Eh

Energy Value Units
HF -2140.8106647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5149 -4.3497 3.2702 9.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0308 -173.9620 -164.0906 -2.8027 2.9132 1.4533

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2141.00601145 Eh

Energy Value Units
HF -2141.0060115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4484 -4.0579 3.1307 9.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6000 -172.6002 -163.4003 -2.9952 2.6787 1.3167

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