GENERAL INFO

Title: 000087355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 9 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: -2310.36901721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0985 -5.5505 -3.5228 7.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7936 -140.6619 -161.0641 -14.3182 -0.7198 -11.9695

JOB |

Energies

Energy Value Units
SCF Done: -2310.36902260 Eh
Zero-point correction 0.190712 Eh
Thermal correction to Energy 0.215587 Eh
Thermal correction to Enthalpy 0.216532 Eh
Thermal correction to Gibbs Free Energy 0.134927 Eh
Sum of electronic and zero-point Energies -2310.178310 Eh
Sum of electronic and thermal Energies -2310.153435 Eh
Sum of electronic and thermal Enthalpies -2310.152491 Eh
Sum of electronic and thermal Free Energies -2310.234096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0652 -5.6048 3.4655 7.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8498 -139.3835 -161.4146 14.4498 -0.6635 12.2382

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