GENERAL INFO

Title: 000144647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -951.726022715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0112 2.8445 -0.0002 2.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8076 -50.3043 -54.0867 -0.0135 -0.0020 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -951.726022778 Eh
Zero-point correction 0.087066 Eh
Thermal correction to Energy 0.093386 Eh
Thermal correction to Enthalpy 0.094330 Eh
Thermal correction to Gibbs Free Energy 0.056265 Eh
Sum of electronic and zero-point Energies -951.638957 Eh
Sum of electronic and thermal Energies -951.632637 Eh
Sum of electronic and thermal Enthalpies -951.631693 Eh
Sum of electronic and thermal Free Energies -951.669757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8445 0.0003 0.0002 2.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2123 -46.8076 -54.0867 -0.0002 -0.0002 0.0000

Report data Creative Commons License
This HTML file Creative Commons License