GENERAL INFO

Title: 000124851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 N 2 O 9 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: -1760.28027440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4945 -3.2588 1.3012 4.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5240 -154.8684 -175.4126 -5.4658 7.2056 -13.3688

JOB |

Energies

Energy Value Units
SCF Done: -1760.28025180 Eh
Zero-point correction 0.236416 Eh
Thermal correction to Energy 0.261659 Eh
Thermal correction to Enthalpy 0.262604 Eh
Thermal correction to Gibbs Free Energy 0.175973 Eh
Sum of electronic and zero-point Energies -1760.043836 Eh
Sum of electronic and thermal Energies -1760.018592 Eh
Sum of electronic and thermal Enthalpies -1760.017648 Eh
Sum of electronic and thermal Free Energies -1760.104279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4283 -3.4503 -0.9311 4.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4120 -152.5472 -178.2169 4.2921 6.5210 10.4373

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