GENERAL INFO

Title: 000066516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 O 9 S 3
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: -2541.09510411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2536 6.3495 -4.0532 8.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.2282 -203.9023 -184.8205 -14.0412 -13.9750 -7.4023

JOB |

Energies

Energy Value Units
SCF Done: -2541.09503482 Eh
Zero-point correction 0.269559 Eh
Thermal correction to Energy 0.299239 Eh
Thermal correction to Enthalpy 0.300183 Eh
Thermal correction to Gibbs Free Energy 0.206599 Eh
Sum of electronic and zero-point Energies -2540.825476 Eh
Sum of electronic and thermal Energies -2540.795796 Eh
Sum of electronic and thermal Enthalpies -2540.794852 Eh
Sum of electronic and thermal Free Energies -2540.888436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1848 -5.8397 5.6422 8.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8448 -199.1148 -186.7916 12.2503 17.7047 -3.2948

Report data Creative Commons License
This HTML file Creative Commons License