GENERAL INFO

Title: 000277300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H7O2S
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -666.567519780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0130 0.4811 -3.0734 6.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2296 -58.8258 -49.3027 -0.5603 5.1971 -0.8668

JOB |

Energies

Energy Value Units
SCF Done: -666.567504769 Eh
Zero-point correction 0.097095 Eh
Thermal correction to Energy 0.105091 Eh
Thermal correction to Enthalpy 0.106035 Eh
Thermal correction to Gibbs Free Energy 0.063915 Eh
Sum of electronic and zero-point Energies -666.470409 Eh
Sum of electronic and thermal Energies -666.462414 Eh
Sum of electronic and thermal Enthalpies -666.461470 Eh
Sum of electronic and thermal Free Energies -666.503589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4210 -0.0391 3.1565 6.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8282 -58.9015 -49.2787 -0.0514 -4.8712 -0.0343

Report data Creative Commons License
This HTML file Creative Commons License