GENERAL INFO

Title: 000216504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126444
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: -1002.36174346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9658 2.9715 0.9730 5.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9909 -90.3324 -83.4910 -6.4962 1.2252 4.4473

JOB |

Energies

Energy Value Units
SCF Done: -1002.36164104 Eh
Zero-point correction 0.197742 Eh
Thermal correction to Energy 0.209449 Eh
Thermal correction to Enthalpy 0.210393 Eh
Thermal correction to Gibbs Free Energy 0.159419 Eh
Sum of electronic and zero-point Energies -1002.163899 Eh
Sum of electronic and thermal Energies -1002.152192 Eh
Sum of electronic and thermal Enthalpies -1002.151248 Eh
Sum of electronic and thermal Free Energies -1002.202222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0287 -1.5285 -2.6105 5.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6024 -90.5782 -81.9571 5.1952 2.4523 0.0129

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