GENERAL INFO

Title: 000082084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 4 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: -1195.87467097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3149 0.1761 0.2397 10.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4720 -124.1320 -116.9108 -1.2058 -1.4910 8.5137

JOB |

Energies

Energy Value Units
SCF Done: -1195.87469026 Eh
Zero-point correction 0.259161 Eh
Thermal correction to Energy 0.278009 Eh
Thermal correction to Enthalpy 0.278954 Eh
Thermal correction to Gibbs Free Energy 0.208889 Eh
Sum of electronic and zero-point Energies -1195.615530 Eh
Sum of electronic and thermal Energies -1195.596681 Eh
Sum of electronic and thermal Enthalpies -1195.595737 Eh
Sum of electronic and thermal Free Energies -1195.665801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3134 0.3535 0.0126 10.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7381 -111.2991 -129.7679 -1.8405 0.0941 0.0000

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