GENERAL INFO

Title: 000187285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111754
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: -1195.85945252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7784 -1.2237 -1.8426 10.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1286 -129.5407 -115.2062 4.3912 15.2135 3.5313

JOB |

Energies

Energy Value Units
SCF Done: -1195.85941067 Eh
Zero-point correction 0.259290 Eh
Thermal correction to Energy 0.277200 Eh
Thermal correction to Enthalpy 0.278144 Eh
Thermal correction to Gibbs Free Energy 0.211321 Eh
Sum of electronic and zero-point Energies -1195.600121 Eh
Sum of electronic and thermal Energies -1195.582211 Eh
Sum of electronic and thermal Enthalpies -1195.581266 Eh
Sum of electronic and thermal Free Energies -1195.648089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9869 0.8717 0.0322 10.0249

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6656 -109.7816 -130.1971 14.3848 -0.1004 0.0416

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