GENERAL INFO

Title: 000149722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 N 4 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: -1656.48032891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0501 -0.3443 -0.2170 5.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.4091 -168.6557 -163.0910 -17.7444 -3.2912 -4.3766

JOB |

Energies

Energy Value Units
SCF Done: -1656.48033581 Eh
Zero-point correction 0.421465 Eh
Thermal correction to Energy 0.449909 Eh
Thermal correction to Enthalpy 0.450853 Eh
Thermal correction to Gibbs Free Energy 0.361471 Eh
Sum of electronic and zero-point Energies -1656.058871 Eh
Sum of electronic and thermal Energies -1656.030427 Eh
Sum of electronic and thermal Enthalpies -1656.029482 Eh
Sum of electronic and thermal Free Energies -1656.118865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0550 -0.1730 -0.2799 5.0657

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.6287 -162.5119 -167.2347 -7.7825 9.6636 3.9847

Report data Creative Commons License
This HTML file Creative Commons License