GENERAL INFO

Title: 000084111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1345.71036061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7134 -0.4148 -6.2826 6.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6787 -131.2818 -122.5479 19.3965 -5.1268 -0.3680

JOB |

Energies

Energy Value Units
SCF Done: -1345.71043019 Eh
Zero-point correction 0.218835 Eh
Thermal correction to Energy 0.238944 Eh
Thermal correction to Enthalpy 0.239888 Eh
Thermal correction to Gibbs Free Energy 0.167168 Eh
Sum of electronic and zero-point Energies -1345.491595 Eh
Sum of electronic and thermal Energies -1345.471486 Eh
Sum of electronic and thermal Enthalpies -1345.470542 Eh
Sum of electronic and thermal Free Energies -1345.543262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9190 -0.4048 -6.2565 6.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7401 -130.7842 -122.4254 19.7620 -6.7691 -0.6825

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