GENERAL INFO

Title: 000294486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N4O2S
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: -999.975206942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2573 -2.3509 -0.3029 13.4675

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2338 -85.9970 -83.2172 -1.0970 -0.0095 -0.1877

JOB |

Energies

Energy Value Units
SCF Done: -999.975198889 Eh
Zero-point correction 0.146731 Eh
Thermal correction to Energy 0.160253 Eh
Thermal correction to Enthalpy 0.161197 Eh
Thermal correction to Gibbs Free Energy 0.104919 Eh
Sum of electronic and zero-point Energies -999.828467 Eh
Sum of electronic and thermal Energies -999.814946 Eh
Sum of electronic and thermal Enthalpies -999.814002 Eh
Sum of electronic and thermal Free Energies -999.870280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2565 2.3751 -0.0024 13.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4499 -86.6508 -83.2049 -2.8922 0.0323 0.0095

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