GENERAL INFO

Title: 000166762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 1 O 2 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: -1484.04329468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7178 1.6149 -2.7494 6.5468

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8152 -105.3144 -122.2868 5.5760 2.7534 8.3283

JOB |

Energies

Energy Value Units
SCF Done: -1484.04335975 Eh
Zero-point correction 0.224456 Eh
Thermal correction to Energy 0.243394 Eh
Thermal correction to Enthalpy 0.244338 Eh
Thermal correction to Gibbs Free Energy 0.172426 Eh
Sum of electronic and zero-point Energies -1483.818903 Eh
Sum of electronic and thermal Energies -1483.799966 Eh
Sum of electronic and thermal Enthalpies -1483.799022 Eh
Sum of electronic and thermal Free Energies -1483.870933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0498 0.3380 -2.4778 6.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2654 -111.2911 -120.4454 17.9537 3.6262 8.1002

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