GENERAL INFO

Title: 000033672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 N 2 O 6 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: -1846.66277299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0087 3.1012 5.0604 7.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3080 -180.9289 -195.0290 -11.7663 -2.3944 -2.2980

JOB |

Energies

Energy Value Units
SCF Done: -1846.66267624 Eh
Zero-point correction 0.408588 Eh
Thermal correction to Energy 0.437831 Eh
Thermal correction to Enthalpy 0.438776 Eh
Thermal correction to Gibbs Free Energy 0.345470 Eh
Sum of electronic and zero-point Energies -1846.254088 Eh
Sum of electronic and thermal Energies -1846.224845 Eh
Sum of electronic and thermal Enthalpies -1846.223901 Eh
Sum of electronic and thermal Free Energies -1846.317206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0107 1.1791 4.9783 7.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2977 -187.4980 -196.2155 -4.3049 0.6870 -2.9404

Report data Creative Commons License
This HTML file Creative Commons License