GENERAL INFO

Title: 000233530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138667
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: -966.895030912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5090 -0.8182 2.1202 3.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1416 -88.1356 -80.5872 -8.3959 -1.8988 -6.0228

JOB |

Energies

Energy Value Units
SCF Done: -966.895044891 Eh
Zero-point correction 0.151834 Eh
Thermal correction to Energy 0.163638 Eh
Thermal correction to Enthalpy 0.164582 Eh
Thermal correction to Gibbs Free Energy 0.112953 Eh
Sum of electronic and zero-point Energies -966.743211 Eh
Sum of electronic and thermal Energies -966.731407 Eh
Sum of electronic and thermal Enthalpies -966.730463 Eh
Sum of electronic and thermal Free Energies -966.782092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4864 1.0468 2.0453 3.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3551 -88.6814 -81.1323 -7.5408 1.4458 6.7130

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