GENERAL INFO

Title: 000284375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO4S
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: -1292.32295808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3523 0.4682 -7.1982 7.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4988 -127.8913 -134.3358 7.3288 -14.0107 -4.6280

JOB |

Energies

Energy Value Units
SCF Done: -1292.32297909 Eh
Zero-point correction 0.218887 Eh
Thermal correction to Energy 0.236936 Eh
Thermal correction to Enthalpy 0.237880 Eh
Thermal correction to Gibbs Free Energy 0.170684 Eh
Sum of electronic and zero-point Energies -1292.104092 Eh
Sum of electronic and thermal Energies -1292.086043 Eh
Sum of electronic and thermal Enthalpies -1292.085099 Eh
Sum of electronic and thermal Free Energies -1292.152295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6083 -1.9442 -6.8918 7.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7079 -124.8421 -134.2967 11.5897 11.6790 4.2750

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