GENERAL INFO

Title: 000283458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N6O4S
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: -1335.69391452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0362 -0.0281 3.6096 3.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6024 -97.0884 -115.1524 12.4231 -0.5150 0.3386

JOB |

Energies

Energy Value Units
SCF Done: -1335.69391790 Eh
Zero-point correction 0.177737 Eh
Thermal correction to Energy 0.195590 Eh
Thermal correction to Enthalpy 0.196534 Eh
Thermal correction to Gibbs Free Energy 0.129359 Eh
Sum of electronic and zero-point Energies -1335.516181 Eh
Sum of electronic and thermal Energies -1335.498328 Eh
Sum of electronic and thermal Enthalpies -1335.497384 Eh
Sum of electronic and thermal Free Energies -1335.564559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 0.0083 -3.6097 3.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0739 -96.6182 -115.3232 -10.9044 -0.0073 -0.0051

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