GENERAL INFO

Title: 000296555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N6O2S
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: -1341.18179248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9215 -5.6451 -1.0079 9.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0085 -132.3562 -126.9620 -17.9800 -3.5215 5.2929

JOB |

Energies

Energy Value Units
SCF Done: -1341.18180375 Eh
Zero-point correction 0.257122 Eh
Thermal correction to Energy 0.277991 Eh
Thermal correction to Enthalpy 0.278936 Eh
Thermal correction to Gibbs Free Energy 0.204388 Eh
Sum of electronic and zero-point Energies -1340.924682 Eh
Sum of electronic and thermal Energies -1340.903812 Eh
Sum of electronic and thermal Enthalpies -1340.902868 Eh
Sum of electronic and thermal Free Energies -1340.977416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2488 6.3436 -1.6884 9.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7683 -130.7799 -131.6223 13.0229 0.7712 7.8071

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