GENERAL INFO

Title: 000073119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 4 O 2 S 1
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: -998.931543811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1111 2.6568 0.0019 2.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8081 -91.0783 -80.0442 6.9186 -0.0082 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -998.931550820 Eh
Zero-point correction 0.127811 Eh
Thermal correction to Energy 0.139557 Eh
Thermal correction to Enthalpy 0.140501 Eh
Thermal correction to Gibbs Free Energy 0.089712 Eh
Sum of electronic and zero-point Energies -998.803740 Eh
Sum of electronic and thermal Energies -998.791994 Eh
Sum of electronic and thermal Enthalpies -998.791050 Eh
Sum of electronic and thermal Free Energies -998.841839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0469 2.6586 -0.0025 2.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0370 -91.9685 -80.0443 -5.8295 -0.0084 0.0065

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