GENERAL INFO

Title: 000079901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 O 5 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: -1579.30404647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2545 5.1213 0.8220 5.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0524 -120.4091 -135.8773 -21.3637 -3.2504 -0.5642

JOB |

Energies

Energy Value Units
SCF Done: -1579.30393629 Eh
Zero-point correction 0.230460 Eh
Thermal correction to Energy 0.251002 Eh
Thermal correction to Enthalpy 0.251946 Eh
Thermal correction to Gibbs Free Energy 0.177945 Eh
Sum of electronic and zero-point Energies -1579.073476 Eh
Sum of electronic and thermal Energies -1579.052934 Eh
Sum of electronic and thermal Enthalpies -1579.051990 Eh
Sum of electronic and thermal Free Energies -1579.125991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3792 -5.1299 0.1482 5.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5261 -119.8365 -135.3477 -24.4792 3.1899 0.7940

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