GENERAL INFO

Title: 000029139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22610
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: -1195.87148117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9276 -0.1134 0.1281 7.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9089 -108.4034 -130.1024 5.7192 -1.0785 -1.5195

JOB |

Energies

Energy Value Units
SCF Done: -1195.87158495 Eh
Zero-point correction 0.259770 Eh
Thermal correction to Energy 0.277528 Eh
Thermal correction to Enthalpy 0.278472 Eh
Thermal correction to Gibbs Free Energy 0.212465 Eh
Sum of electronic and zero-point Energies -1195.611815 Eh
Sum of electronic and thermal Energies -1195.594057 Eh
Sum of electronic and thermal Enthalpies -1195.593113 Eh
Sum of electronic and thermal Free Energies -1195.659120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9099 -0.5460 -0.0039 7.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0904 -107.7922 -130.2210 -5.6046 0.0525 0.0328

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