GENERAL INFO

Title: 000134682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -1429.01026199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5497 0.3911 0.0962 0.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3384 -95.2956 -127.9716 0.1285 1.4985 2.7203

JOB |

Energies

Energy Value Units
SCF Done: -1429.01023920 Eh
Zero-point correction 0.224142 Eh
Thermal correction to Energy 0.241925 Eh
Thermal correction to Enthalpy 0.242869 Eh
Thermal correction to Gibbs Free Energy 0.175263 Eh
Sum of electronic and zero-point Energies -1428.786098 Eh
Sum of electronic and thermal Energies -1428.768315 Eh
Sum of electronic and thermal Enthalpies -1428.767370 Eh
Sum of electronic and thermal Free Energies -1428.834976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5361 0.4091 -0.0932 0.6807

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0969 -95.0781 -127.9757 -0.0727 3.0440 -0.6424

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