GENERAL INFO

Title: 000250758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N4O3S
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: -1308.44764846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3377 -1.5104 0.8194 5.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7345 -134.2654 -124.3603 18.4432 -1.8031 1.6379

JOB |

Energies

Energy Value Units
SCF Done: -1308.44764748 Eh
Zero-point correction 0.277126 Eh
Thermal correction to Energy 0.297450 Eh
Thermal correction to Enthalpy 0.298394 Eh
Thermal correction to Gibbs Free Energy 0.225402 Eh
Sum of electronic and zero-point Energies -1308.170521 Eh
Sum of electronic and thermal Energies -1308.150198 Eh
Sum of electronic and thermal Enthalpies -1308.149253 Eh
Sum of electronic and thermal Free Energies -1308.222246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3335 -1.5108 0.8457 5.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0842 -134.5124 -124.4312 17.8872 -1.7496 1.7770

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