GENERAL INFO

Title: 000207916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 O 1 S 2
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: -1028.11244736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5247 0.2939 -1.6921 2.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1667 -60.5295 -58.4317 6.2264 -2.3489 -2.3718

JOB |

Energies

Energy Value Units
SCF Done: -1028.11245790 Eh
Zero-point correction 0.113134 Eh
Thermal correction to Energy 0.123216 Eh
Thermal correction to Enthalpy 0.124160 Eh
Thermal correction to Gibbs Free Energy 0.075599 Eh
Sum of electronic and zero-point Energies -1027.999323 Eh
Sum of electronic and thermal Energies -1027.989242 Eh
Sum of electronic and thermal Enthalpies -1027.988298 Eh
Sum of electronic and thermal Free Energies -1028.036859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5517 0.1778 1.6835 2.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6809 -59.6646 -58.6281 -6.2704 -1.7508 3.0595

Report data Creative Commons License
This HTML file Creative Commons License