GENERAL INFO

Title: 000104781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 O 3 P 1 S 1
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: -1277.96191810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9764 -0.0011 0.0024 7.9764

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8255 -95.8129 -95.8216 -0.0035 0.0009 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -1277.96182146 Eh
Zero-point correction 0.225451 Eh
Thermal correction to Energy 0.239444 Eh
Thermal correction to Enthalpy 0.240388 Eh
Thermal correction to Gibbs Free Energy 0.186529 Eh
Sum of electronic and zero-point Energies -1277.736370 Eh
Sum of electronic and thermal Energies -1277.722378 Eh
Sum of electronic and thermal Enthalpies -1277.721434 Eh
Sum of electronic and thermal Free Energies -1277.775293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9765 0.0024 -0.0001 7.9765

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4649 -95.8151 -95.8210 0.0063 0.0027 -0.0073

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