GENERAL INFO

Title: 000183774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 3 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: -1565.64559224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4295 1.6991 -0.7259 1.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7419 -165.4678 -167.7926 11.6544 3.8568 0.6892

JOB |

Energies

Energy Value Units
SCF Done: -1565.64547620 Eh
Zero-point correction 0.450976 Eh
Thermal correction to Energy 0.477082 Eh
Thermal correction to Enthalpy 0.478027 Eh
Thermal correction to Gibbs Free Energy 0.390745 Eh
Sum of electronic and zero-point Energies -1565.194500 Eh
Sum of electronic and thermal Energies -1565.168394 Eh
Sum of electronic and thermal Enthalpies -1565.167450 Eh
Sum of electronic and thermal Free Energies -1565.254732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3809 -1.6064 -0.9344 1.8970

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.2005 -166.2260 -167.9009 12.8145 -1.8275 -0.6940

Report data Creative Commons License
This HTML file Creative Commons License