GENERAL INFO

Title: 000299577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N4O2S
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: -1002.29072378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4119 0.0001 -0.0002 7.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4751 -89.9277 -82.9172 -0.0001 0.0005 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1002.29072378 Eh
Zero-point correction 0.197156 Eh
Thermal correction to Energy 0.208336 Eh
Thermal correction to Enthalpy 0.209280 Eh
Thermal correction to Gibbs Free Energy 0.161479 Eh
Sum of electronic and zero-point Energies -1002.093568 Eh
Sum of electronic and thermal Energies -1002.082387 Eh
Sum of electronic and thermal Enthalpies -1002.081443 Eh
Sum of electronic and thermal Free Energies -1002.129245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4119 0.0000 0.0002 7.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7591 -89.9277 -82.9172 0.0000 0.0003 0.0014

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