GENERAL INFO

Title: 000119165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 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: -1586.69870464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0982 -2.7680 -1.9085 3.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5178 -154.2501 -175.0615 -9.6629 -0.6432 -10.1664

JOB |

Energies

Energy Value Units
SCF Done: -1586.69862297 Eh
Zero-point correction 0.459770 Eh
Thermal correction to Energy 0.487114 Eh
Thermal correction to Enthalpy 0.488058 Eh
Thermal correction to Gibbs Free Energy 0.399087 Eh
Sum of electronic and zero-point Energies -1586.238853 Eh
Sum of electronic and thermal Energies -1586.211509 Eh
Sum of electronic and thermal Enthalpies -1586.210565 Eh
Sum of electronic and thermal Free Energies -1586.299536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1546 -2.3588 2.3924 3.3632

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1511 -152.1758 -178.0900 9.5192 -1.9111 5.9810

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