GENERAL INFO

Title: 000258939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N2O2PS
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: -1501.29329865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5530 3.8875 -0.5114 4.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3625 -132.9473 -111.5447 6.4923 5.4013 -12.5565

JOB |

Energies

Energy Value Units
SCF Done: -1501.29320104 Eh
Zero-point correction 0.238196 Eh
Thermal correction to Energy 0.255189 Eh
Thermal correction to Enthalpy 0.256133 Eh
Thermal correction to Gibbs Free Energy 0.192690 Eh
Sum of electronic and zero-point Energies -1501.055005 Eh
Sum of electronic and thermal Energies -1501.038012 Eh
Sum of electronic and thermal Enthalpies -1501.037068 Eh
Sum of electronic and thermal Free Energies -1501.100511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0542 3.4073 -0.9773 4.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6431 -129.4931 -109.6602 6.2413 4.3035 -9.9672

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