GENERAL INFO

Title: 000261514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O2S
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: -1082.05000585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3124 -5.0562 -1.2083 5.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3415 -109.1211 -93.9033 -7.2753 6.0920 -8.7842

JOB |

Energies

Energy Value Units
SCF Done: -1082.05003333 Eh
Zero-point correction 0.188866 Eh
Thermal correction to Energy 0.203345 Eh
Thermal correction to Enthalpy 0.204289 Eh
Thermal correction to Gibbs Free Energy 0.145602 Eh
Sum of electronic and zero-point Energies -1081.861167 Eh
Sum of electronic and thermal Energies -1081.846688 Eh
Sum of electronic and thermal Enthalpies -1081.845744 Eh
Sum of electronic and thermal Free Energies -1081.904431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3741 -4.0684 -3.2106 5.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3157 -99.7876 -105.0699 -8.2331 -0.3270 -10.2232

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