GENERAL INFO

Title: 000081000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 2 O 8 S 2
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: -2161.51785141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2356 8.5794 0.3864 11.8988

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5978 -186.8068 -192.5609 23.3138 12.4419 -14.9188

JOB |

Energies

Energy Value Units
SCF Done: -2161.51781902 Eh
Zero-point correction 0.290196 Eh
Thermal correction to Energy 0.318955 Eh
Thermal correction to Enthalpy 0.319899 Eh
Thermal correction to Gibbs Free Energy 0.228642 Eh
Sum of electronic and zero-point Energies -2161.227623 Eh
Sum of electronic and thermal Energies -2161.198864 Eh
Sum of electronic and thermal Enthalpies -2161.197920 Eh
Sum of electronic and thermal Free Energies -2161.289177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8263 -8.9618 -0.0764 11.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4301 -183.9137 -191.7894 -28.8863 -12.0078 -14.8802

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