GENERAL INFO

Title: 000121869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1100.43174172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5385 4.0380 -0.5492 4.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0967 -104.0317 -101.7170 12.3467 7.1839 -3.5996

JOB |

Energies

Energy Value Units
SCF Done: -1100.43180975 Eh
Zero-point correction 0.211051 Eh
Thermal correction to Energy 0.225778 Eh
Thermal correction to Enthalpy 0.226722 Eh
Thermal correction to Gibbs Free Energy 0.167347 Eh
Sum of electronic and zero-point Energies -1100.220759 Eh
Sum of electronic and thermal Energies -1100.206032 Eh
Sum of electronic and thermal Enthalpies -1100.205088 Eh
Sum of electronic and thermal Free Energies -1100.264462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5450 -4.0743 0.0116 4.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1008 -101.6552 -102.7188 -11.1750 -8.7695 -3.7039

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