GENERAL INFO

Title: 000217313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19O3PS
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: -1432.59282975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7010 2.1141 3.8210 4.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2253 -116.8724 -121.2782 5.1493 5.8478 -12.1200

JOB |

Energies

Energy Value Units
SCF Done: -1432.59281386 Eh
Zero-point correction 0.287654 Eh
Thermal correction to Energy 0.309129 Eh
Thermal correction to Enthalpy 0.310073 Eh
Thermal correction to Gibbs Free Energy 0.231711 Eh
Sum of electronic and zero-point Energies -1432.305160 Eh
Sum of electronic and thermal Energies -1432.283685 Eh
Sum of electronic and thermal Enthalpies -1432.282741 Eh
Sum of electronic and thermal Free Energies -1432.361103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6846 -1.5189 -4.0972 4.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5152 -111.2057 -121.8584 -3.1973 -3.6079 -7.7044

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