GENERAL INFO

Title: 000090425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -1073.94841680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1994 1.4676 -0.1448 8.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3779 -89.1005 -86.1883 -1.8216 0.2692 0.1682

JOB |

Energies

Energy Value Units
SCF Done: -1073.94841484 Eh
Zero-point correction 0.131438 Eh
Thermal correction to Energy 0.144177 Eh
Thermal correction to Enthalpy 0.145122 Eh
Thermal correction to Gibbs Free Energy 0.089612 Eh
Sum of electronic and zero-point Energies -1073.816977 Eh
Sum of electronic and thermal Energies -1073.804237 Eh
Sum of electronic and thermal Enthalpies -1073.803293 Eh
Sum of electronic and thermal Free Energies -1073.858803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1783 -1.5880 -0.0079 8.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9252 -89.4472 -86.1813 0.9220 -0.0968 0.0184

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