GENERAL INFO

Title: 000283870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12NPS2
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: -1693.71496896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3295 -2.7491 -3.5786 4.7044

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4716 -128.2367 -121.1331 -0.5945 0.5389 -5.6042

JOB |

Energies

Energy Value Units
SCF Done: -1693.71497865 Eh
Zero-point correction 0.215931 Eh
Thermal correction to Energy 0.231985 Eh
Thermal correction to Enthalpy 0.232930 Eh
Thermal correction to Gibbs Free Energy 0.171141 Eh
Sum of electronic and zero-point Energies -1693.499047 Eh
Sum of electronic and thermal Energies -1693.482993 Eh
Sum of electronic and thermal Enthalpies -1693.482049 Eh
Sum of electronic and thermal Free Energies -1693.543837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1266 -3.7301 2.6358 4.7043

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7121 -128.8637 -117.7899 2.2798 0.5713 1.6151

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