GENERAL INFO

Title: 000228092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O4S
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: -1304.85102578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3762 -1.5754 -1.9680 7.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7661 -131.8304 -113.6482 -8.2356 -1.2210 -3.5386

JOB |

Energies

Energy Value Units
SCF Done: -1304.85103797 Eh
Zero-point correction 0.222014 Eh
Thermal correction to Energy 0.241158 Eh
Thermal correction to Enthalpy 0.242102 Eh
Thermal correction to Gibbs Free Energy 0.172302 Eh
Sum of electronic and zero-point Energies -1304.629024 Eh
Sum of electronic and thermal Energies -1304.609880 Eh
Sum of electronic and thermal Enthalpies -1304.608936 Eh
Sum of electronic and thermal Free Energies -1304.678736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4438 -1.8516 -1.3875 7.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4440 -131.2177 -114.1393 -5.3704 -3.8234 -4.7250

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