GENERAL INFO

Title: 000249752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O6S
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: -1458.68599014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3838 -0.2179 0.9955 1.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3700 -161.6665 -126.1120 -8.8946 10.6069 -11.3390

JOB |

Energies

Energy Value Units
SCF Done: -1458.68583231 Eh
Zero-point correction 0.215296 Eh
Thermal correction to Energy 0.234749 Eh
Thermal correction to Enthalpy 0.235693 Eh
Thermal correction to Gibbs Free Energy 0.164907 Eh
Sum of electronic and zero-point Energies -1458.470536 Eh
Sum of electronic and thermal Energies -1458.451083 Eh
Sum of electronic and thermal Enthalpies -1458.450139 Eh
Sum of electronic and thermal Free Energies -1458.520925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4471 0.3312 -0.9363 1.0892

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7549 -157.9366 -128.4435 9.3449 -7.4477 -16.0509

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