GENERAL INFO

Title: 000091285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 4 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: -1917.66363026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0660 -1.4981 0.6867 8.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2224 -185.1284 -203.6218 35.0361 -13.6901 6.2768

JOB |

Energies

Energy Value Units
SCF Done: -1917.66356911 Eh
Zero-point correction 0.405184 Eh
Thermal correction to Energy 0.438552 Eh
Thermal correction to Enthalpy 0.439496 Eh
Thermal correction to Gibbs Free Energy 0.334016 Eh
Sum of electronic and zero-point Energies -1917.258385 Eh
Sum of electronic and thermal Energies -1917.225017 Eh
Sum of electronic and thermal Enthalpies -1917.224073 Eh
Sum of electronic and thermal Free Energies -1917.329553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0372 1.2315 1.2873 8.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9891 -182.2433 -206.1960 33.1111 12.8379 -6.3219

Report data Creative Commons License
This HTML file Creative Commons License