GENERAL INFO

Title: 000132151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 N 4 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: -1770.86639814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4778 -3.1337 4.1177 6.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.4761 -191.5705 -190.3491 28.9250 27.3604 6.8934

JOB |

Energies

Energy Value Units
SCF Done: -1770.86631371 Eh
Zero-point correction 0.460044 Eh
Thermal correction to Energy 0.489148 Eh
Thermal correction to Enthalpy 0.490092 Eh
Thermal correction to Gibbs Free Energy 0.399217 Eh
Sum of electronic and zero-point Energies -1770.406270 Eh
Sum of electronic and thermal Energies -1770.377165 Eh
Sum of electronic and thermal Enthalpies -1770.376221 Eh
Sum of electronic and thermal Free Energies -1770.467097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3466 3.3255 4.1079 6.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.1950 -193.4632 -192.0615 28.9501 -30.2002 -4.6793

Report data Creative Commons License
This HTML file Creative Commons License