GENERAL INFO

Title: 000227683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O2S
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: -1044.14746894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8682 -1.0244 2.3608 3.1800

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4525 -105.7215 -95.3140 -2.8905 -6.0365 -1.3823

JOB |

Energies

Energy Value Units
SCF Done: -1044.14732299 Eh
Zero-point correction 0.184669 Eh
Thermal correction to Energy 0.197838 Eh
Thermal correction to Enthalpy 0.198782 Eh
Thermal correction to Gibbs Free Energy 0.144060 Eh
Sum of electronic and zero-point Energies -1043.962654 Eh
Sum of electronic and thermal Energies -1043.949485 Eh
Sum of electronic and thermal Enthalpies -1043.948541 Eh
Sum of electronic and thermal Free Energies -1044.003263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3462 0.0044 -2.8818 3.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7758 -106.5728 -97.1803 -0.0325 2.3108 -0.0312

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