GENERAL INFO

Title: 000034470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1771.14781793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3433 4.1963 0.6982 7.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8578 -151.3884 -196.2483 16.9132 23.8714 0.1202

JOB |

Energies

Energy Value Units
SCF Done: -1771.14750532 Eh
Zero-point correction 0.472722 Eh
Thermal correction to Energy 0.503141 Eh
Thermal correction to Enthalpy 0.504085 Eh
Thermal correction to Gibbs Free Energy 0.404898 Eh
Sum of electronic and zero-point Energies -1770.674783 Eh
Sum of electronic and thermal Energies -1770.644365 Eh
Sum of electronic and thermal Enthalpies -1770.643420 Eh
Sum of electronic and thermal Free Energies -1770.742607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1635 7.4714 -1.0687 7.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1885 -202.7788 -199.5395 -7.5960 8.6043 22.7021

Report data Creative Commons License
This HTML file Creative Commons License