GENERAL INFO

Title: 000035065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 6 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: -1342.14227434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8429 -0.8597 0.0219 5.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5629 -115.8023 -145.7239 -3.7381 0.7676 5.1282

JOB |

Energies

Energy Value Units
SCF Done: -1342.14228630 Eh
Zero-point correction 0.254828 Eh
Thermal correction to Energy 0.274301 Eh
Thermal correction to Enthalpy 0.275245 Eh
Thermal correction to Gibbs Free Energy 0.204244 Eh
Sum of electronic and zero-point Energies -1341.887458 Eh
Sum of electronic and thermal Energies -1341.867985 Eh
Sum of electronic and thermal Enthalpies -1341.867041 Eh
Sum of electronic and thermal Free Energies -1341.938042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9054 -0.0030 -0.0694 5.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6910 -115.3563 -145.9570 2.0186 1.2855 4.0685

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