GENERAL INFO

Title: 000095738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60683
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: -818.253773249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3346 0.2590 0.0002 1.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2548 -60.2887 -68.9729 -12.0391 -0.0072 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -818.253773774 Eh
Zero-point correction 0.110818 Eh
Thermal correction to Energy 0.119991 Eh
Thermal correction to Enthalpy 0.120935 Eh
Thermal correction to Gibbs Free Energy 0.075954 Eh
Sum of electronic and zero-point Energies -818.142956 Eh
Sum of electronic and thermal Energies -818.133783 Eh
Sum of electronic and thermal Enthalpies -818.132838 Eh
Sum of electronic and thermal Free Energies -818.177820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3295 -0.2844 -0.0002 1.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8133 -60.7584 -68.9729 12.1833 0.0071 0.0038

Report data Creative Commons License
This HTML file Creative Commons License