GENERAL INFO

Title: 000148327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 3 O 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: -1139.65203006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0265 3.1911 1.3873 4.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9419 -104.3279 -114.9141 7.5332 7.0610 -2.3425

JOB |

Energies

Energy Value Units
SCF Done: -1139.65200030 Eh
Zero-point correction 0.235768 Eh
Thermal correction to Energy 0.253102 Eh
Thermal correction to Enthalpy 0.254046 Eh
Thermal correction to Gibbs Free Energy 0.186406 Eh
Sum of electronic and zero-point Energies -1139.416232 Eh
Sum of electronic and thermal Energies -1139.398899 Eh
Sum of electronic and thermal Enthalpies -1139.397954 Eh
Sum of electronic and thermal Free Energies -1139.465595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8807 2.8014 -2.2631 4.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6806 -104.7609 -114.2733 -5.0054 10.0771 -0.6213

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