GENERAL INFO

Title: 000134888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 1 O 3 S 1
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: -1334.02550984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5311 2.3004 -1.0344 2.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4751 -135.5652 -128.4030 -5.0475 1.2192 -0.5337

JOB |

Energies

Energy Value Units
SCF Done: -1334.02553242 Eh
Zero-point correction 0.281634 Eh
Thermal correction to Energy 0.300705 Eh
Thermal correction to Enthalpy 0.301649 Eh
Thermal correction to Gibbs Free Energy 0.232868 Eh
Sum of electronic and zero-point Energies -1333.743899 Eh
Sum of electronic and thermal Energies -1333.724828 Eh
Sum of electronic and thermal Enthalpies -1333.723884 Eh
Sum of electronic and thermal Free Energies -1333.792665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4611 -0.9284 2.3597 2.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8326 -132.0407 -131.2479 3.1771 -4.6419 2.9602

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