GENERAL INFO

Title: 000229237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N4O4S
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: -1769.99757052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8793 14.2588 -1.3018 14.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9040 -175.1555 -163.1842 24.6634 8.7725 36.2976

JOB |

Energies

Energy Value Units
SCF Done: -1769.99751016 Eh
Zero-point correction 0.447764 Eh
Thermal correction to Energy 0.478467 Eh
Thermal correction to Enthalpy 0.479411 Eh
Thermal correction to Gibbs Free Energy 0.381190 Eh
Sum of electronic and zero-point Energies -1769.549746 Eh
Sum of electronic and thermal Energies -1769.519044 Eh
Sum of electronic and thermal Enthalpies -1769.518099 Eh
Sum of electronic and thermal Free Energies -1769.616320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8500 -0.9889 -8.1943 14.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6358 -171.0675 -190.1234 -20.6103 -15.7386 -9.8894

Report data Creative Commons License
This HTML file Creative Commons License