GENERAL INFO

Title: 000286921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO6S
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: -1442.63710972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7934 1.6004 -0.2639 6.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2352 -127.9394 -146.2381 1.0089 -12.4085 8.4297

JOB |

Energies

Energy Value Units
SCF Done: -1442.63713917 Eh
Zero-point correction 0.224777 Eh
Thermal correction to Energy 0.245819 Eh
Thermal correction to Enthalpy 0.246763 Eh
Thermal correction to Gibbs Free Energy 0.172567 Eh
Sum of electronic and zero-point Energies -1442.412362 Eh
Sum of electronic and thermal Energies -1442.391320 Eh
Sum of electronic and thermal Enthalpies -1442.390376 Eh
Sum of electronic and thermal Free Energies -1442.464572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0131 -0.1271 -0.1125 6.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7186 -134.2863 -138.5186 11.9541 -10.3815 9.5380

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