GENERAL INFO

Title: 000177589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -1176.48560896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2046 -2.0401 0.2284 3.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3760 -116.9302 -121.9210 -24.0898 2.3072 -0.4555

JOB |

Energies

Energy Value Units
SCF Done: -1176.48561704 Eh
Zero-point correction 0.219686 Eh
Thermal correction to Energy 0.235847 Eh
Thermal correction to Enthalpy 0.236791 Eh
Thermal correction to Gibbs Free Energy 0.174059 Eh
Sum of electronic and zero-point Energies -1176.265931 Eh
Sum of electronic and thermal Energies -1176.249770 Eh
Sum of electronic and thermal Enthalpies -1176.248826 Eh
Sum of electronic and thermal Free Energies -1176.311559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2370 -2.0013 0.0185 3.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8878 -118.2101 -121.9602 -23.1644 -0.0397 0.0137

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