GENERAL INFO

Title: 000018847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 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: -1280.60114401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1779 -1.4973 -0.4146 1.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0214 -133.8413 -138.0163 -1.4399 -4.9528 2.4061

JOB |

Energies

Energy Value Units
SCF Done: -1280.60112415 Eh
Zero-point correction 0.361030 Eh
Thermal correction to Energy 0.382463 Eh
Thermal correction to Enthalpy 0.383408 Eh
Thermal correction to Gibbs Free Energy 0.309595 Eh
Sum of electronic and zero-point Energies -1280.240094 Eh
Sum of electronic and thermal Energies -1280.218661 Eh
Sum of electronic and thermal Enthalpies -1280.217717 Eh
Sum of electronic and thermal Free Energies -1280.291529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0327 1.6164 0.3516 1.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1789 -134.0192 -137.6885 -0.5013 5.7176 1.9877

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