GENERAL INFO

Title: 000150172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1192.20746068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4967 2.5647 0.8549 3.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7076 -118.7868 -120.2231 14.2772 -2.1617 1.7140

JOB |

Energies

Energy Value Units
SCF Done: -1192.20745888 Eh
Zero-point correction 0.270782 Eh
Thermal correction to Energy 0.291999 Eh
Thermal correction to Enthalpy 0.292943 Eh
Thermal correction to Gibbs Free Energy 0.216170 Eh
Sum of electronic and zero-point Energies -1191.936677 Eh
Sum of electronic and thermal Energies -1191.915460 Eh
Sum of electronic and thermal Enthalpies -1191.914515 Eh
Sum of electronic and thermal Free Energies -1191.991289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6132 2.6225 0.2545 3.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3207 -116.6420 -120.6818 13.4027 -6.0733 0.2938

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