GENERAL INFO

Title: prosulfuron_CONF425_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227278
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H16F3N5O4S
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: -1854.10337433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6341 -1.5991 -4.9984 5.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1702 -184.6915 -169.8381 -8.1846 9.3712 9.5444

JOB |

Energies

Energy Value Units
SCF Done: -1854.10337433 Eh
Zero-point correction 0.321734 Eh
Thermal correction to Energy 0.348091 Eh
Thermal correction to Enthalpy 0.349036 Eh
Thermal correction to Gibbs Free Energy 0.261437 Eh
Sum of electronic and zero-point Energies -1853.781640 Eh
Sum of electronic and thermal Energies -1853.755283 Eh
Sum of electronic and thermal Enthalpies -1853.754339 Eh
Sum of electronic and thermal Free Energies -1853.841937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6341 -1.5991 -4.9984 5.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1702 -184.6915 -169.8381 -8.1846 9.3712 9.5444

JOB |

Energies

Energy Value Units
SCF Done: -1854.10337433 Eh

Energy Value Units
HF -1854.1033743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6341 -1.5991 -4.9984 5.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1702 -184.6915 -169.8381 -8.1846 9.3712 9.5444

JOB |

Energies

Energy Value Units
SCF Done: -1854.10337433 Eh

Energy Value Units
HF -1854.1033743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6341 -1.5991 -4.9984 5.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1702 -184.6915 -169.8381 -8.1846 9.3712 9.5444

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1854.25648614 Eh

Energy Value Units
HF -1854.2564861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7854 -1.3840 -4.7627 5.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3698 -183.1161 -168.7345 -7.8165 8.9256 9.1559

Report data Creative Commons License
This HTML file Creative Commons License