GENERAL INFO

Title: 000150473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 4 O 5 S 2
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: -2240.47724787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1905 5.8224 -3.8682 8.1501

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.3865 -221.1335 -202.6458 -11.2695 -11.8760 3.0015

JOB |

Energies

Energy Value Units
SCF Done: -2240.47741023 Eh
Zero-point correction 0.404290 Eh
Thermal correction to Energy 0.437614 Eh
Thermal correction to Enthalpy 0.438558 Eh
Thermal correction to Gibbs Free Energy 0.335664 Eh
Sum of electronic and zero-point Energies -2240.073120 Eh
Sum of electronic and thermal Energies -2240.039796 Eh
Sum of electronic and thermal Enthalpies -2240.038852 Eh
Sum of electronic and thermal Free Energies -2240.141746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6592 6.0112 2.9283 8.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.1366 -215.1569 -198.9908 0.9419 -7.1557 1.2999

Report data Creative Commons License
This HTML file Creative Commons License