GENERAL INFO

Title: 000068981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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: -874.448792079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4315 0.8351 -0.0080 1.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2225 -34.3702 -40.1143 1.6214 0.0049 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -874.448775976 Eh
Zero-point correction 0.052165 Eh
Thermal correction to Energy 0.056826 Eh
Thermal correction to Enthalpy 0.057770 Eh
Thermal correction to Gibbs Free Energy 0.023799 Eh
Sum of electronic and zero-point Energies -874.396611 Eh
Sum of electronic and thermal Energies -874.391950 Eh
Sum of electronic and thermal Enthalpies -874.391006 Eh
Sum of electronic and thermal Free Energies -874.424977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3759 0.9240 0.0085 1.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0316 -34.1537 -40.1142 -1.8436 0.0043 0.0000

Report data Creative Commons License
This HTML file Creative Commons License