GENERAL INFO

Title: 000198921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1452.83361742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7769 1.1321 0.1651 2.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5237 -143.4650 -153.4131 -7.2982 -13.5687 -1.7593

JOB |

Energies

Energy Value Units
SCF Done: -1452.83361489 Eh
Zero-point correction 0.381021 Eh
Thermal correction to Energy 0.407512 Eh
Thermal correction to Enthalpy 0.408457 Eh
Thermal correction to Gibbs Free Energy 0.318226 Eh
Sum of electronic and zero-point Energies -1452.452594 Eh
Sum of electronic and thermal Energies -1452.426103 Eh
Sum of electronic and thermal Enthalpies -1452.425158 Eh
Sum of electronic and thermal Free Energies -1452.515389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8619 -0.9974 0.0691 2.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9280 -142.3211 -152.7004 -7.9995 13.5084 1.1159

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