GENERAL INFO

Title: 000253209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N4O2S
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: -1153.44682486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4423 -7.6471 0.8988 10.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2184 -92.5886 -105.5954 -6.2788 0.3734 4.9023

JOB |

Energies

Energy Value Units
SCF Done: -1153.44684521 Eh
Zero-point correction 0.194901 Eh
Thermal correction to Energy 0.210829 Eh
Thermal correction to Enthalpy 0.211773 Eh
Thermal correction to Gibbs Free Energy 0.150080 Eh
Sum of electronic and zero-point Energies -1153.251944 Eh
Sum of electronic and thermal Energies -1153.236016 Eh
Sum of electronic and thermal Enthalpies -1153.235072 Eh
Sum of electronic and thermal Free Energies -1153.296766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5118 7.6062 -0.7247 10.0391

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7589 -93.5818 -105.4335 6.4038 0.5557 3.9998

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