GENERAL INFO

Title: 000208150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 O 2 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: -1260.03852776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6669 -3.0171 -0.1058 3.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4246 -131.2325 -134.7714 -2.7198 -2.8485 -0.5023

JOB |

Energies

Energy Value Units
SCF Done: -1260.03852937 Eh
Zero-point correction 0.298442 Eh
Thermal correction to Energy 0.317987 Eh
Thermal correction to Enthalpy 0.318931 Eh
Thermal correction to Gibbs Free Energy 0.247713 Eh
Sum of electronic and zero-point Energies -1259.740088 Eh
Sum of electronic and thermal Energies -1259.720542 Eh
Sum of electronic and thermal Enthalpies -1259.719598 Eh
Sum of electronic and thermal Free Energies -1259.790816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6116 3.0383 0.2557 3.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6749 -132.3163 -134.6362 -2.8249 1.8258 1.0576

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