GENERAL INFO

Title: 000258920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N2O2PS
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: -1539.38163584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2014 -2.8747 2.1096 4.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0086 -121.7464 -139.5096 -4.5889 -16.0987 6.9700

JOB |

Energies

Energy Value Units
SCF Done: -1539.38159528 Eh
Zero-point correction 0.244571 Eh
Thermal correction to Energy 0.263322 Eh
Thermal correction to Enthalpy 0.264266 Eh
Thermal correction to Gibbs Free Energy 0.195838 Eh
Sum of electronic and zero-point Energies -1539.137024 Eh
Sum of electronic and thermal Energies -1539.118274 Eh
Sum of electronic and thermal Enthalpies -1539.117329 Eh
Sum of electronic and thermal Free Energies -1539.185757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9587 3.7501 -0.3852 4.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0553 -134.7530 -121.9110 9.5900 15.4727 -6.7275

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