GENERAL INFO

Title: 000022984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 N 1 O 7 S 1
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: -1515.39550548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0178 -3.1175 1.4723 3.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3839 -146.7655 -143.5405 27.7123 12.8939 -1.4197

JOB |

Energies

Energy Value Units
SCF Done: -1515.39550927 Eh
Zero-point correction 0.186113 Eh
Thermal correction to Energy 0.205250 Eh
Thermal correction to Enthalpy 0.206194 Eh
Thermal correction to Gibbs Free Energy 0.138001 Eh
Sum of electronic and zero-point Energies -1515.209396 Eh
Sum of electronic and thermal Energies -1515.190259 Eh
Sum of electronic and thermal Enthalpies -1515.189315 Eh
Sum of electronic and thermal Free Energies -1515.257508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9852 3.1393 1.4703 3.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7819 -145.8755 -143.4133 28.9736 -12.3139 1.1593

Report data Creative Commons License
This HTML file Creative Commons License