GENERAL INFO

Title: 000298843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19O2PS2
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: -1755.44702117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6822 -0.7440 3.8864 4.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2200 -111.6219 -137.9986 -0.7046 11.4785 0.7192

JOB |

Energies

Energy Value Units
SCF Done: -1755.44699026 Eh
Zero-point correction 0.286308 Eh
Thermal correction to Energy 0.306493 Eh
Thermal correction to Enthalpy 0.307437 Eh
Thermal correction to Gibbs Free Energy 0.233713 Eh
Sum of electronic and zero-point Energies -1755.160682 Eh
Sum of electronic and thermal Energies -1755.140498 Eh
Sum of electronic and thermal Enthalpies -1755.139554 Eh
Sum of electronic and thermal Free Energies -1755.213277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9066 0.6214 -3.8042 4.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1872 -111.5787 -134.1835 0.0052 -11.0393 -0.4078

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