GENERAL INFO

Title: 000118886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 N 1 O 6 S 3
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: -2121.95929008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0748 2.6467 -2.5298 3.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9859 -141.2629 -148.0194 -4.6555 -0.5115 -1.5678

JOB |

Energies

Energy Value Units
SCF Done: -2121.95928106 Eh
Zero-point correction 0.164715 Eh
Thermal correction to Energy 0.186263 Eh
Thermal correction to Enthalpy 0.187207 Eh
Thermal correction to Gibbs Free Energy 0.111762 Eh
Sum of electronic and zero-point Energies -2121.794566 Eh
Sum of electronic and thermal Energies -2121.773019 Eh
Sum of electronic and thermal Enthalpies -2121.772074 Eh
Sum of electronic and thermal Free Energies -2121.847519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1304 -2.5086 2.6649 3.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8607 -140.6926 -148.1096 4.9659 0.1508 -2.2176

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