GENERAL INFO

Title: 000032062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1375.46169210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1923 -5.4590 -4.2810 6.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2472 -141.5871 -154.6927 -3.4522 7.5467 -1.5983

JOB |

Energies

Energy Value Units
SCF Done: -1375.46159682 Eh
Zero-point correction 0.350814 Eh
Thermal correction to Energy 0.372545 Eh
Thermal correction to Enthalpy 0.373489 Eh
Thermal correction to Gibbs Free Energy 0.300439 Eh
Sum of electronic and zero-point Energies -1375.110783 Eh
Sum of electronic and thermal Energies -1375.089052 Eh
Sum of electronic and thermal Enthalpies -1375.088108 Eh
Sum of electronic and thermal Free Energies -1375.161158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0893 5.0769 4.7316 6.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5343 -140.6790 -153.7901 4.7118 -7.4110 0.0428

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