GENERAL INFO

Title: 000075837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 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: -1572.87778666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0815 2.3372 0.7868 2.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2685 -150.2871 -142.8558 12.0454 -5.4644 15.3265

JOB |

Energies

Energy Value Units
SCF Done: -1572.87775673 Eh
Zero-point correction 0.230149 Eh
Thermal correction to Energy 0.252970 Eh
Thermal correction to Enthalpy 0.253915 Eh
Thermal correction to Gibbs Free Energy 0.174820 Eh
Sum of electronic and zero-point Energies -1572.647608 Eh
Sum of electronic and thermal Energies -1572.624786 Eh
Sum of electronic and thermal Enthalpies -1572.623842 Eh
Sum of electronic and thermal Free Energies -1572.702937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0440 2.3753 -0.7215 2.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8659 -132.2487 -161.1291 5.1578 -11.3561 7.4245

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