GENERAL INFO

Title: 000258384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161053
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: -1043.99094698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5794 4.9518 -0.0258 9.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5020 -107.4952 -87.5146 -2.1752 -0.0310 0.1500

JOB |

Energies

Energy Value Units
SCF Done: -1043.99093681 Eh
Zero-point correction 0.183053 Eh
Thermal correction to Energy 0.197342 Eh
Thermal correction to Enthalpy 0.198286 Eh
Thermal correction to Gibbs Free Energy 0.139945 Eh
Sum of electronic and zero-point Energies -1043.807884 Eh
Sum of electronic and thermal Energies -1043.793595 Eh
Sum of electronic and thermal Enthalpies -1043.792650 Eh
Sum of electronic and thermal Free Energies -1043.850992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7376 -4.7004 -0.0011 9.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8117 -106.4195 -87.5131 2.1385 0.0182 -0.0220

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