GENERAL INFO

Title: 000080332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 2 O 9 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: -2236.60616576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6523 -0.2889 3.1277 7.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9044 -154.4081 -201.3746 -5.8604 17.8318 -12.8943

JOB |

Energies

Energy Value Units
SCF Done: -2236.60621584 Eh
Zero-point correction 0.291094 Eh
Thermal correction to Energy 0.320988 Eh
Thermal correction to Enthalpy 0.321932 Eh
Thermal correction to Gibbs Free Energy 0.228060 Eh
Sum of electronic and zero-point Energies -2236.315122 Eh
Sum of electronic and thermal Energies -2236.285228 Eh
Sum of electronic and thermal Enthalpies -2236.284284 Eh
Sum of electronic and thermal Free Energies -2236.378155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6106 -0.0712 -3.2267 7.3564

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.7516 -151.5405 -204.4256 1.1922 -16.1346 -9.8983

Report data Creative Commons License
This HTML file Creative Commons License