GENERAL INFO

Title: 000226458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N4OS2
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: -1629.69651824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2458 -0.3934 -2.0814 3.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5413 -150.3315 -137.4075 -6.3111 -2.8132 -4.0116

JOB |

Energies

Energy Value Units
SCF Done: -1629.69654751 Eh
Zero-point correction 0.232300 Eh
Thermal correction to Energy 0.250973 Eh
Thermal correction to Enthalpy 0.251917 Eh
Thermal correction to Gibbs Free Energy 0.183742 Eh
Sum of electronic and zero-point Energies -1629.464247 Eh
Sum of electronic and thermal Energies -1629.445575 Eh
Sum of electronic and thermal Enthalpies -1629.444631 Eh
Sum of electronic and thermal Free Energies -1629.512805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1899 0.4234 -2.1343 3.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1305 -150.5467 -136.8789 -4.9401 1.4643 4.3640

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