GENERAL INFO

Title: 000008776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1075.17818518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4245 -4.5420 0.0021 9.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3953 -86.5142 -88.5060 -15.5943 -0.0082 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1075.17818932 Eh
Zero-point correction 0.152640 Eh
Thermal correction to Energy 0.165355 Eh
Thermal correction to Enthalpy 0.166299 Eh
Thermal correction to Gibbs Free Energy 0.112148 Eh
Sum of electronic and zero-point Energies -1075.025549 Eh
Sum of electronic and thermal Energies -1075.012835 Eh
Sum of electronic and thermal Enthalpies -1075.011891 Eh
Sum of electronic and thermal Free Energies -1075.066041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3176 -4.7348 0.0006 9.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0031 -86.9082 -88.5061 14.6021 -0.0189 -0.0023

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