GENERAL INFO

Title: 000006348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 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: -834.022219022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0008 0.0008 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4089 -31.4028 -31.4028 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -834.022219564 Eh
Zero-point correction 0.005634 Eh
Thermal correction to Energy 0.008983 Eh
Thermal correction to Enthalpy 0.009928 Eh
Thermal correction to Gibbs Free Energy -0.014095 Eh
Sum of electronic and zero-point Energies -834.016586 Eh
Sum of electronic and thermal Energies -834.013236 Eh
Sum of electronic and thermal Enthalpies -834.012292 Eh
Sum of electronic and thermal Free Energies -834.036314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0009 0.0005 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0714 -31.2371 -30.9057 0.2343 -0.4058 -0.2869

Report data Creative Commons License
This HTML file Creative Commons License