GENERAL INFO

Title: 000227990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O2S
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: -1084.43140101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2755 4.7332 7.8663 10.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6884 -111.0782 -115.2018 -5.0048 -13.0160 0.0069

JOB |

Energies

Energy Value Units
SCF Done: -1084.43142138 Eh
Zero-point correction 0.233700 Eh
Thermal correction to Energy 0.249826 Eh
Thermal correction to Enthalpy 0.250770 Eh
Thermal correction to Gibbs Free Energy 0.190189 Eh
Sum of electronic and zero-point Energies -1084.197722 Eh
Sum of electronic and thermal Energies -1084.181595 Eh
Sum of electronic and thermal Enthalpies -1084.180651 Eh
Sum of electronic and thermal Free Energies -1084.241232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5798 8.4015 -0.9141 10.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5823 -104.3033 -112.1162 -14.8966 2.1460 -0.9832

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