GENERAL INFO

Title: 000137208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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: -626.552934180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5788 -0.0003 -0.3857 5.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1230 -43.2186 -34.1939 -0.0001 0.4190 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -626.552930090 Eh
Zero-point correction 0.059248 Eh
Thermal correction to Energy 0.065008 Eh
Thermal correction to Enthalpy 0.065953 Eh
Thermal correction to Gibbs Free Energy 0.030210 Eh
Sum of electronic and zero-point Energies -626.493682 Eh
Sum of electronic and thermal Energies -626.487922 Eh
Sum of electronic and thermal Enthalpies -626.486977 Eh
Sum of electronic and thermal Free Energies -626.522720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5922 -0.0001 -0.0166 5.5923

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1924 -43.2185 -34.1597 0.0000 0.0016 0.0000

Report data Creative Commons License
This HTML file Creative Commons License