GENERAL INFO

Title: 000023801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 O 1 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: -1070.72758375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8367 -3.2652 -1.5292 4.5877

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3625 -107.4959 -113.2096 -0.1746 0.0257 -4.0183

JOB |

Energies

Energy Value Units
SCF Done: -1070.72758899 Eh
Zero-point correction 0.279393 Eh
Thermal correction to Energy 0.294901 Eh
Thermal correction to Enthalpy 0.295845 Eh
Thermal correction to Gibbs Free Energy 0.234785 Eh
Sum of electronic and zero-point Energies -1070.448196 Eh
Sum of electronic and thermal Energies -1070.432688 Eh
Sum of electronic and thermal Enthalpies -1070.431744 Eh
Sum of electronic and thermal Free Energies -1070.492804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0375 3.0960 1.4950 4.5877

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3055 -106.7362 -113.0107 0.5969 -0.1257 -4.0171

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