GENERAL INFO

Title: 000138918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 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: -873.208036558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6510 0.0088 0.0000 1.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3524 -35.0267 -42.0656 0.0016 -0.0001 0.0070

JOB |

Energies

Energy Value Units
SCF Done: -873.208036624 Eh
Zero-point correction 0.032860 Eh
Thermal correction to Energy 0.037009 Eh
Thermal correction to Enthalpy 0.037953 Eh
Thermal correction to Gibbs Free Energy 0.005318 Eh
Sum of electronic and zero-point Energies -873.175176 Eh
Sum of electronic and thermal Energies -873.171028 Eh
Sum of electronic and thermal Enthalpies -873.170084 Eh
Sum of electronic and thermal Free Energies -873.202718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.6510 0.0000 1.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0266 -34.3162 -42.0656 -0.0002 -0.0004 0.0000

Report data Creative Commons License
This HTML file Creative Commons License