GENERAL INFO

Title: 000239838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N4O2S
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: -1309.15924022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8817 3.2163 4.4444 8.0431

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6492 -143.5423 -127.0570 -5.1413 -10.0128 -2.4595

JOB |

Energies

Energy Value Units
SCF Done: -1309.15922201 Eh
Zero-point correction 0.280501 Eh
Thermal correction to Energy 0.300882 Eh
Thermal correction to Enthalpy 0.301826 Eh
Thermal correction to Gibbs Free Energy 0.231795 Eh
Sum of electronic and zero-point Energies -1308.878721 Eh
Sum of electronic and thermal Energies -1308.858340 Eh
Sum of electronic and thermal Enthalpies -1308.857396 Eh
Sum of electronic and thermal Free Energies -1308.927427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2175 -4.6830 2.0267 8.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6480 -125.1093 -141.7615 12.9127 -1.1058 7.4292

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