GENERAL INFO

Title: 000180076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15O3PS
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: -1277.97079698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9856 0.4080 0.9537 8.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3511 -94.0884 -95.6534 -1.6812 -1.0101 -0.5629

JOB |

Energies

Energy Value Units
SCF Done: -1277.97081377 Eh
Zero-point correction 0.225632 Eh
Thermal correction to Energy 0.240022 Eh
Thermal correction to Enthalpy 0.240966 Eh
Thermal correction to Gibbs Free Energy 0.185141 Eh
Sum of electronic and zero-point Energies -1277.745182 Eh
Sum of electronic and thermal Energies -1277.730792 Eh
Sum of electronic and thermal Enthalpies -1277.729847 Eh
Sum of electronic and thermal Free Energies -1277.785672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0108 0.1536 0.8059 8.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9488 -93.9662 -95.6292 -1.1032 -0.3449 -0.4360

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