GENERAL INFO

Title: 000149571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 N 4 O 4 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: -1805.59829418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8514 -8.6622 -8.6256 12.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.9278 -195.9489 -198.6524 -5.5070 41.9965 -9.1852

JOB |

Energies

Energy Value Units
SCF Done: -1805.59833253 Eh
Zero-point correction 0.408909 Eh
Thermal correction to Energy 0.439656 Eh
Thermal correction to Enthalpy 0.440600 Eh
Thermal correction to Gibbs Free Energy 0.342898 Eh
Sum of electronic and zero-point Energies -1805.189424 Eh
Sum of electronic and thermal Energies -1805.158677 Eh
Sum of electronic and thermal Enthalpies -1805.157732 Eh
Sum of electronic and thermal Free Energies -1805.255434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0276 11.1693 5.0397 12.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.5647 -194.1964 -196.7551 -3.2170 -41.0186 -4.6136

Report data Creative Commons License
This HTML file Creative Commons License