GENERAL INFO

Title: 000021743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -2162.26212772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8879 -8.4887 -10.2090 15.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9660 -219.7974 -192.4404 -42.5870 -20.1262 -5.9689

JOB |

Energies

Energy Value Units
SCF Done: -2162.26214080 Eh
Zero-point correction 0.354759 Eh
Thermal correction to Energy 0.383863 Eh
Thermal correction to Enthalpy 0.384807 Eh
Thermal correction to Gibbs Free Energy 0.288622 Eh
Sum of electronic and zero-point Energies -2161.907382 Eh
Sum of electronic and thermal Energies -2161.878278 Eh
Sum of electronic and thermal Enthalpies -2161.877334 Eh
Sum of electronic and thermal Free Energies -2161.973519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0517 -13.4186 -2.9549 15.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3356 -215.1827 -196.1727 -50.0413 10.5360 9.1682

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