GENERAL INFO

Title: 000287887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O3S
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: -1428.57632274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0717 1.1023 -0.1249 2.3500

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2976 -154.8733 -136.5378 -0.8215 -1.9151 -8.8845

JOB |

Energies

Energy Value Units
SCF Done: -1428.57629473 Eh
Zero-point correction 0.324764 Eh
Thermal correction to Energy 0.347294 Eh
Thermal correction to Enthalpy 0.348238 Eh
Thermal correction to Gibbs Free Energy 0.269651 Eh
Sum of electronic and zero-point Energies -1428.251530 Eh
Sum of electronic and thermal Energies -1428.229001 Eh
Sum of electronic and thermal Enthalpies -1428.228057 Eh
Sum of electronic and thermal Free Energies -1428.306643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2209 0.3491 0.6843 2.3500

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0532 -132.4465 -158.1839 1.4761 2.0345 -0.9191

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