GENERAL INFO

Title: 000006714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3419
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: -1515.39178781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5303 -0.4638 1.1978 3.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0268 -122.2428 -146.7118 -38.9904 -4.1361 -2.4029

JOB |

Energies

Energy Value Units
SCF Done: -1515.39178732 Eh
Zero-point correction 0.186896 Eh
Thermal correction to Energy 0.206306 Eh
Thermal correction to Enthalpy 0.207250 Eh
Thermal correction to Gibbs Free Energy 0.138176 Eh
Sum of electronic and zero-point Energies -1515.204891 Eh
Sum of electronic and thermal Energies -1515.185481 Eh
Sum of electronic and thermal Enthalpies -1515.184537 Eh
Sum of electronic and thermal Free Energies -1515.253611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5194 -0.6599 -1.1366 3.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4194 -118.7762 -146.6616 36.0869 -4.4822 0.8908

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