GENERAL INFO

Title: 000261250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10NO2PS
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: -1406.75823606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1050 4.0749 -0.0957 4.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3034 -113.9334 -114.2534 -0.4216 -3.9704 5.9955

JOB |

Energies

Energy Value Units
SCF Done: -1406.75811486 Eh
Zero-point correction 0.193413 Eh
Thermal correction to Energy 0.208568 Eh
Thermal correction to Enthalpy 0.209512 Eh
Thermal correction to Gibbs Free Energy 0.148409 Eh
Sum of electronic and zero-point Energies -1406.564702 Eh
Sum of electronic and thermal Energies -1406.549547 Eh
Sum of electronic and thermal Enthalpies -1406.548603 Eh
Sum of electronic and thermal Free Energies -1406.609706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0919 3.9562 0.9961 4.2233

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2629 -115.3742 -111.5746 0.1976 -3.5707 5.3160

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