GENERAL INFO

Title: 000105826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 2 O 7 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1740.48726705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.3294 1.4545 4.7111 20.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0521 -119.2793 -115.7910 12.8927 11.8630 -1.0515

JOB |

Energies

Energy Value Units
SCF Done: -1740.48723310 Eh
Zero-point correction 0.175041 Eh
Thermal correction to Energy 0.195614 Eh
Thermal correction to Enthalpy 0.196558 Eh
Thermal correction to Gibbs Free Energy 0.124023 Eh
Sum of electronic and zero-point Energies -1740.312192 Eh
Sum of electronic and thermal Energies -1740.291619 Eh
Sum of electronic and thermal Enthalpies -1740.290675 Eh
Sum of electronic and thermal Free Energies -1740.363210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.5099 1.2562 5.3981 23.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0637 -118.8152 -116.4643 6.1288 10.3715 -1.5606

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