GENERAL INFO

Title: 000277277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H19N3O8S2
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: -2561.72486764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5019 3.5696 -5.9817 7.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7614 -247.1303 -238.6023 -0.7035 -45.8409 3.7243

JOB |

Energies

Energy Value Units
SCF Done: -2561.72488281 Eh
Zero-point correction 0.404344 Eh
Thermal correction to Energy 0.439949 Eh
Thermal correction to Enthalpy 0.440893 Eh
Thermal correction to Gibbs Free Energy 0.334671 Eh
Sum of electronic and zero-point Energies -2561.320538 Eh
Sum of electronic and thermal Energies -2561.284934 Eh
Sum of electronic and thermal Enthalpies -2561.283990 Eh
Sum of electronic and thermal Free Energies -2561.390212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3852 -1.4824 -6.8485 7.4019

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1585 -242.1447 -238.1132 -17.3922 43.2994 -7.2690

Report data Creative Commons License
This HTML file Creative Commons License