GENERAL INFO

Title: 000291708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O2S
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: -966.707795307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8169 1.2679 -1.8570 7.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8223 -79.4419 -82.9674 7.3575 -4.2870 -0.8355

JOB |

Energies

Energy Value Units
SCF Done: -966.707778184 Eh
Zero-point correction 0.149102 Eh
Thermal correction to Energy 0.161290 Eh
Thermal correction to Enthalpy 0.162234 Eh
Thermal correction to Gibbs Free Energy 0.107505 Eh
Sum of electronic and zero-point Energies -966.558677 Eh
Sum of electronic and thermal Energies -966.546488 Eh
Sum of electronic and thermal Enthalpies -966.545544 Eh
Sum of electronic and thermal Free Energies -966.600273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8694 2.0821 0.0911 7.1786

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0494 -78.9444 -82.8638 -7.3980 0.5717 0.0487

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