GENERAL INFO

Title: 000096876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -951.865360598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5032 -0.4632 2.9483 5.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3175 -82.1260 -87.4591 -0.3097 13.4360 1.8327

JOB |

Energies

Energy Value Units
SCF Done: -951.865365585 Eh
Zero-point correction 0.184022 Eh
Thermal correction to Energy 0.196862 Eh
Thermal correction to Enthalpy 0.197806 Eh
Thermal correction to Gibbs Free Energy 0.144106 Eh
Sum of electronic and zero-point Energies -951.681344 Eh
Sum of electronic and thermal Energies -951.668504 Eh
Sum of electronic and thermal Enthalpies -951.667560 Eh
Sum of electronic and thermal Free Energies -951.721260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4271 0.4101 3.0684 5.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1025 -82.0413 -88.3647 0.2189 -12.5141 -1.6124

Report data Creative Commons License
This HTML file Creative Commons License