GENERAL INFO

Title: 000298820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21O2PS
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: -1282.53288770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2673 -5.4236 -0.8063 6.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0988 -109.1458 -106.0240 -12.9195 -1.8779 -0.5306

JOB |

Energies

Energy Value Units
SCF Done: -1282.53283730 Eh
Zero-point correction 0.296767 Eh
Thermal correction to Energy 0.314902 Eh
Thermal correction to Enthalpy 0.315846 Eh
Thermal correction to Gibbs Free Energy 0.250854 Eh
Sum of electronic and zero-point Energies -1282.236071 Eh
Sum of electronic and thermal Energies -1282.217936 Eh
Sum of electronic and thermal Enthalpies -1282.216991 Eh
Sum of electronic and thermal Free Energies -1282.281984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6240 5.1851 0.0515 6.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0924 -106.4349 -105.9394 -11.4008 -0.0169 -0.0720

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