GENERAL INFO

Title: 000051514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 3 O 7 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: -1937.63274733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0659 -2.1527 -4.5719 5.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9874 -191.6801 -197.4620 26.7252 -5.7485 -7.6168

JOB |

Energies

Energy Value Units
SCF Done: -1937.63270120 Eh
Zero-point correction 0.398941 Eh
Thermal correction to Energy 0.430854 Eh
Thermal correction to Enthalpy 0.431799 Eh
Thermal correction to Gibbs Free Energy 0.332729 Eh
Sum of electronic and zero-point Energies -1937.233761 Eh
Sum of electronic and thermal Energies -1937.201847 Eh
Sum of electronic and thermal Enthalpies -1937.200903 Eh
Sum of electronic and thermal Free Energies -1937.299972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3584 2.5329 4.1537 5.9116

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3181 -189.5275 -196.1897 -25.7414 8.4172 -7.0846

Report data Creative Commons License
This HTML file Creative Commons License