GENERAL INFO

Title: 000072752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 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: -1516.74055356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5952 -3.9296 -0.1398 4.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0035 -145.5604 -147.3168 -21.3522 -2.1576 0.9785

JOB |

Energies

Energy Value Units
SCF Done: -1516.74057299 Eh
Zero-point correction 0.209131 Eh
Thermal correction to Energy 0.228851 Eh
Thermal correction to Enthalpy 0.229795 Eh
Thermal correction to Gibbs Free Energy 0.161278 Eh
Sum of electronic and zero-point Energies -1516.531442 Eh
Sum of electronic and thermal Energies -1516.511722 Eh
Sum of electronic and thermal Enthalpies -1516.510778 Eh
Sum of electronic and thermal Free Energies -1516.579294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7572 3.8621 0.0349 4.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6298 -143.3370 -147.4409 21.5253 0.1705 0.0347

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