GENERAL INFO

Title: 000029698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 6 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: -1108.18887086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5243 -1.1076 -0.1526 7.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5223 -96.5708 -93.4491 7.5376 0.3900 0.3350

JOB |

Energies

Energy Value Units
SCF Done: -1108.18886113 Eh
Zero-point correction 0.137192 Eh
Thermal correction to Energy 0.150792 Eh
Thermal correction to Enthalpy 0.151737 Eh
Thermal correction to Gibbs Free Energy 0.095984 Eh
Sum of electronic and zero-point Energies -1108.051669 Eh
Sum of electronic and thermal Energies -1108.038069 Eh
Sum of electronic and thermal Enthalpies -1108.037125 Eh
Sum of electronic and thermal Free Energies -1108.092877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5697 -0.7518 0.0056 7.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7503 -97.3563 -93.4555 -6.1898 -0.0206 0.0207

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