GENERAL INFO

Title: 000106978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2 O 6 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: -1382.63359829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3172 0.0908 -0.8604 6.3762

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3897 -133.7690 -123.8414 -9.0765 -11.8796 -7.3274

JOB |

Energies

Energy Value Units
SCF Done: -1382.63359814 Eh
Zero-point correction 0.201626 Eh
Thermal correction to Energy 0.221375 Eh
Thermal correction to Enthalpy 0.222320 Eh
Thermal correction to Gibbs Free Energy 0.151871 Eh
Sum of electronic and zero-point Energies -1382.431972 Eh
Sum of electronic and thermal Energies -1382.412223 Eh
Sum of electronic and thermal Enthalpies -1382.411279 Eh
Sum of electronic and thermal Free Energies -1382.481728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3136 0.0258 0.8893 6.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8615 -134.8635 -122.9399 10.0721 -11.2870 6.4788

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