GENERAL INFO

Title: 000240082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N4O2S
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: -1036.98169550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1855 2.8357 -0.1128 3.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6159 -85.5164 -87.8167 -16.6790 0.6488 0.0734

JOB |

Energies

Energy Value Units
SCF Done: -1036.98169563 Eh
Zero-point correction 0.133911 Eh
Thermal correction to Energy 0.146079 Eh
Thermal correction to Enthalpy 0.147023 Eh
Thermal correction to Gibbs Free Energy 0.093058 Eh
Sum of electronic and zero-point Energies -1036.847784 Eh
Sum of electronic and thermal Energies -1036.835616 Eh
Sum of electronic and thermal Enthalpies -1036.834672 Eh
Sum of electronic and thermal Free Energies -1036.888638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2029 -2.8245 0.0211 3.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2180 -85.9115 -87.8066 -17.7919 -0.0399 -0.0438

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