GENERAL INFO

Title: 000110522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 N 5 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: -1859.58143216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3785 1.8200 -0.6758 11.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.8201 -220.5099 -214.8902 -15.4353 -6.2744 16.5581

JOB |

Energies

Energy Value Units
SCF Done: -1859.58141903 Eh
Zero-point correction 0.400011 Eh
Thermal correction to Energy 0.431463 Eh
Thermal correction to Enthalpy 0.432408 Eh
Thermal correction to Gibbs Free Energy 0.333337 Eh
Sum of electronic and zero-point Energies -1859.181408 Eh
Sum of electronic and thermal Energies -1859.149956 Eh
Sum of electronic and thermal Enthalpies -1859.149011 Eh
Sum of electronic and thermal Free Energies -1859.248082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3189 2.1195 0.8206 11.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.1191 -234.7375 -201.1431 -7.5225 -14.9380 -1.5337

Report data Creative Commons License
This HTML file Creative Commons License