GENERAL INFO

Title: 000083652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -818.216176370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6587 0.8424 0.7170 1.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7324 -71.2658 -66.4474 1.7309 3.6757 -2.1652

JOB |

Energies

Energy Value Units
SCF Done: -818.216200785 Eh
Zero-point correction 0.110572 Eh
Thermal correction to Energy 0.120370 Eh
Thermal correction to Enthalpy 0.121314 Eh
Thermal correction to Gibbs Free Energy 0.073927 Eh
Sum of electronic and zero-point Energies -818.105628 Eh
Sum of electronic and thermal Energies -818.095831 Eh
Sum of electronic and thermal Enthalpies -818.094887 Eh
Sum of electronic and thermal Free Energies -818.142273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6138 1.1713 0.0062 1.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5175 -71.4593 -66.0570 -4.3915 0.0344 -0.0070

Report data Creative Commons License
This HTML file Creative Commons License