GENERAL INFO

Title: 000097107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 1 P 1 S 2
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: -1693.72646737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3289 -3.7165 -2.4708 4.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6654 -130.7108 -119.6951 3.1611 0.3826 -3.5629

JOB |

Energies

Energy Value Units
SCF Done: -1693.72641631 Eh
Zero-point correction 0.215220 Eh
Thermal correction to Energy 0.231764 Eh
Thermal correction to Enthalpy 0.232708 Eh
Thermal correction to Gibbs Free Energy 0.168264 Eh
Sum of electronic and zero-point Energies -1693.511196 Eh
Sum of electronic and thermal Energies -1693.494652 Eh
Sum of electronic and thermal Enthalpies -1693.493708 Eh
Sum of electronic and thermal Free Energies -1693.558152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0840 -3.9775 2.0505 4.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2524 -128.9530 -118.2821 -4.9929 -0.1767 1.1108

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