GENERAL INFO

Title: 000242227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4S
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: -1004.47414257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0509 -2.2673 0.1382 3.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5731 -91.6753 -98.2404 10.7714 2.3472 0.4887

JOB |

Energies

Energy Value Units
SCF Done: -1004.47412145 Eh
Zero-point correction 0.208117 Eh
Thermal correction to Energy 0.223088 Eh
Thermal correction to Enthalpy 0.224032 Eh
Thermal correction to Gibbs Free Energy 0.165615 Eh
Sum of electronic and zero-point Energies -1004.266005 Eh
Sum of electronic and thermal Energies -1004.251034 Eh
Sum of electronic and thermal Enthalpies -1004.250090 Eh
Sum of electronic and thermal Free Energies -1004.308507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4323 -1.8580 0.0077 3.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7514 -88.0954 -98.4471 14.2574 0.0570 -0.0474

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