GENERAL INFO

Title: 000083653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 1 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: -744.282177903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4848 -1.5195 0.0001 2.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9634 -58.8876 -62.5113 5.7742 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -744.282195157 Eh
Zero-point correction 0.128966 Eh
Thermal correction to Energy 0.138517 Eh
Thermal correction to Enthalpy 0.139461 Eh
Thermal correction to Gibbs Free Energy 0.093747 Eh
Sum of electronic and zero-point Energies -744.153229 Eh
Sum of electronic and thermal Energies -744.143678 Eh
Sum of electronic and thermal Enthalpies -744.142734 Eh
Sum of electronic and thermal Free Energies -744.188448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6064 -1.3001 0.0001 2.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1254 -58.3830 -62.5118 6.3968 -0.0001 0.0003

Report data Creative Commons License
This HTML file Creative Commons License