GENERAL INFO

Title: 000033334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 3 O 2 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: -1290.93982356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1970 -5.7387 0.0008 5.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1019 -115.2828 -136.4496 -2.9519 -0.0176 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1290.93983725 Eh
Zero-point correction 0.253229 Eh
Thermal correction to Energy 0.271119 Eh
Thermal correction to Enthalpy 0.272064 Eh
Thermal correction to Gibbs Free Energy 0.205790 Eh
Sum of electronic and zero-point Energies -1290.686608 Eh
Sum of electronic and thermal Energies -1290.668718 Eh
Sum of electronic and thermal Enthalpies -1290.667774 Eh
Sum of electronic and thermal Free Energies -1290.734047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3373 -5.7321 -0.0008 5.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0813 -117.1675 -136.4498 1.4823 -0.0175 0.0056

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