GENERAL INFO

Title: 000206971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14N2O4S
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: -1653.43172745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2261 3.6348 -4.5148 5.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9442 -169.8888 -173.0865 21.3525 -6.1729 1.6270

JOB |

Energies

Energy Value Units
SCF Done: -1653.43170719 Eh
Zero-point correction 0.305994 Eh
Thermal correction to Energy 0.330027 Eh
Thermal correction to Enthalpy 0.330971 Eh
Thermal correction to Gibbs Free Energy 0.247845 Eh
Sum of electronic and zero-point Energies -1653.125713 Eh
Sum of electronic and thermal Energies -1653.101680 Eh
Sum of electronic and thermal Enthalpies -1653.100736 Eh
Sum of electronic and thermal Free Energies -1653.183863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5643 5.1196 2.6670 5.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7997 -168.0016 -170.2563 -26.0637 3.8654 -2.1230

Report data Creative Commons License
This HTML file Creative Commons License