GENERAL INFO

Title: 000051626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 4 O 4 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: -1149.13257724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9445 2.3842 1.4218 9.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9191 -106.4357 -88.5167 -13.8498 -0.5971 0.4730

JOB |

Energies

Energy Value Units
SCF Done: -1149.13260005 Eh
Zero-point correction 0.136073 Eh
Thermal correction to Energy 0.149603 Eh
Thermal correction to Enthalpy 0.150547 Eh
Thermal correction to Gibbs Free Energy 0.094374 Eh
Sum of electronic and zero-point Energies -1148.996527 Eh
Sum of electronic and thermal Energies -1148.982997 Eh
Sum of electronic and thermal Enthalpies -1148.982053 Eh
Sum of electronic and thermal Free Energies -1149.038226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0056 -2.1749 1.3707 9.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6128 -107.1823 -88.4761 -12.5832 2.5391 1.4411

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