GENERAL INFO

Title: 000179110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 4 O 3 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: -1151.37824254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0651 -2.1048 0.0019 3.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8376 -116.0375 -99.2492 7.3244 -0.0008 0.0102

JOB |

Energies

Energy Value Units
SCF Done: -1151.37824206 Eh
Zero-point correction 0.164462 Eh
Thermal correction to Energy 0.179529 Eh
Thermal correction to Enthalpy 0.180473 Eh
Thermal correction to Gibbs Free Energy 0.120776 Eh
Sum of electronic and zero-point Energies -1151.213780 Eh
Sum of electronic and thermal Energies -1151.198713 Eh
Sum of electronic and thermal Enthalpies -1151.197769 Eh
Sum of electronic and thermal Free Energies -1151.257466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0154 -2.1754 -0.0003 3.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0358 -117.0372 -99.2491 -6.8340 -0.0015 0.0020

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