GENERAL INFO

Title: 000190730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114151
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: -1290.94007224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8606 4.0598 0.3974 4.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8457 -100.4105 -136.0516 8.0483 0.3538 2.2917

JOB |

Energies

Energy Value Units
SCF Done: -1290.94003991 Eh
Zero-point correction 0.253827 Eh
Thermal correction to Energy 0.272517 Eh
Thermal correction to Enthalpy 0.273461 Eh
Thermal correction to Gibbs Free Energy 0.203818 Eh
Sum of electronic and zero-point Energies -1290.686212 Eh
Sum of electronic and thermal Energies -1290.667523 Eh
Sum of electronic and thermal Enthalpies -1290.666578 Eh
Sum of electronic and thermal Free Energies -1290.736222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9842 -3.9897 0.0177 4.9824

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8796 -100.8437 -136.1722 9.9084 0.0221 -0.0572

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