GENERAL INFO

Title: 000071195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -1339.73477938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0170 -2.9770 1.1104 3.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4055 -131.8884 -146.0616 7.7504 6.3306 -1.7858

JOB |

Energies

Energy Value Units
SCF Done: -1339.73467768 Eh
Zero-point correction 0.376852 Eh
Thermal correction to Energy 0.398825 Eh
Thermal correction to Enthalpy 0.399769 Eh
Thermal correction to Gibbs Free Energy 0.326394 Eh
Sum of electronic and zero-point Energies -1339.357825 Eh
Sum of electronic and thermal Energies -1339.335853 Eh
Sum of electronic and thermal Enthalpies -1339.334909 Eh
Sum of electronic and thermal Free Energies -1339.408283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1171 -2.7468 1.4621 3.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4152 -133.9185 -147.0404 5.3948 1.9442 -3.0759

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