GENERAL INFO

Title: 000001944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 O 5 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: -1619.15723251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4385 -3.9424 3.6820 6.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6478 -171.1705 -173.4716 2.5610 23.1797 -1.4025

JOB |

Energies

Energy Value Units
SCF Done: -1619.15719878 Eh
Zero-point correction 0.378480 Eh
Thermal correction to Energy 0.406609 Eh
Thermal correction to Enthalpy 0.407553 Eh
Thermal correction to Gibbs Free Energy 0.315565 Eh
Sum of electronic and zero-point Energies -1618.778719 Eh
Sum of electronic and thermal Energies -1618.750590 Eh
Sum of electronic and thermal Enthalpies -1618.749646 Eh
Sum of electronic and thermal Free Energies -1618.841634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9306 -3.3678 -3.6271 6.9863

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1405 -170.8038 -169.5597 -5.5497 23.7070 2.7803

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