GENERAL INFO

Title: 000270722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N4O2S
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: -1039.32149622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1470 0.0812 6.0268 8.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4364 -83.6732 -90.2038 0.1780 -6.4218 -0.7643

JOB |

Energies

Energy Value Units
SCF Done: -1039.32148213 Eh
Zero-point correction 0.173229 Eh
Thermal correction to Energy 0.188738 Eh
Thermal correction to Enthalpy 0.189682 Eh
Thermal correction to Gibbs Free Energy 0.128366 Eh
Sum of electronic and zero-point Energies -1039.148253 Eh
Sum of electronic and thermal Energies -1039.132744 Eh
Sum of electronic and thermal Enthalpies -1039.131800 Eh
Sum of electronic and thermal Free Energies -1039.193116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4686 -0.3606 5.6695 8.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3541 -83.8122 -91.3834 -0.1827 8.0709 1.2202

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