GENERAL INFO

Title: 000184017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -1080.56363432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5694 -1.1233 -0.2241 2.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8395 -94.6860 -109.0850 10.7091 0.9617 -0.7554

JOB |

Energies

Energy Value Units
SCF Done: -1080.56365075 Eh
Zero-point correction 0.219963 Eh
Thermal correction to Energy 0.235958 Eh
Thermal correction to Enthalpy 0.236902 Eh
Thermal correction to Gibbs Free Energy 0.175295 Eh
Sum of electronic and zero-point Energies -1080.343687 Eh
Sum of electronic and thermal Energies -1080.327693 Eh
Sum of electronic and thermal Enthalpies -1080.326748 Eh
Sum of electronic and thermal Free Energies -1080.388356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5494 -1.1722 0.1980 2.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2128 -93.8200 -109.2123 -10.6263 0.7285 0.4079

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