GENERAL INFO

Title: 000158356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 N 1 O 6 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: -1517.57205698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0634 5.7344 3.2110 7.2511

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8357 -130.0917 -149.1637 0.9956 -15.1587 -6.6197

JOB |

Energies

Energy Value Units
SCF Done: -1517.57206357 Eh
Zero-point correction 0.216221 Eh
Thermal correction to Energy 0.236793 Eh
Thermal correction to Enthalpy 0.237738 Eh
Thermal correction to Gibbs Free Energy 0.164206 Eh
Sum of electronic and zero-point Energies -1517.355842 Eh
Sum of electronic and thermal Energies -1517.335270 Eh
Sum of electronic and thermal Enthalpies -1517.334326 Eh
Sum of electronic and thermal Free Energies -1517.407858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4419 5.7925 -2.6788 7.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2895 -129.7373 -147.0653 -7.0285 -12.7802 6.5782

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