GENERAL INFO

Title: 000285801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H6P2S4
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: -2353.98361093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 6.1279 0.0003 6.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2756 -96.3319 -98.7612 0.0006 0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2353.98361093 Eh
Zero-point correction 0.083252 Eh
Thermal correction to Energy 0.096036 Eh
Thermal correction to Enthalpy 0.096981 Eh
Thermal correction to Gibbs Free Energy 0.042731 Eh
Sum of electronic and zero-point Energies -2353.900359 Eh
Sum of electronic and thermal Energies -2353.887574 Eh
Sum of electronic and thermal Enthalpies -2353.886630 Eh
Sum of electronic and thermal Free Energies -2353.940880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.1279 0.0003 6.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2756 -92.6323 -98.7612 0.0000 0.0002 0.0003

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