GENERAL INFO

Title: 000254851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O10S2
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: -2272.25105316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 2.1407 -0.0010 2.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4274 -200.3860 -220.2396 -0.0329 4.3451 0.0103

JOB |

Energies

Energy Value Units
SCF Done: -2272.25102258 Eh
Zero-point correction 0.265846 Eh
Thermal correction to Energy 0.296250 Eh
Thermal correction to Enthalpy 0.297194 Eh
Thermal correction to Gibbs Free Energy 0.193928 Eh
Sum of electronic and zero-point Energies -2271.985176 Eh
Sum of electronic and thermal Energies -2271.954773 Eh
Sum of electronic and thermal Enthalpies -2271.953828 Eh
Sum of electronic and thermal Free Energies -2272.057095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0060 -2.1413 -0.0034 2.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4818 -201.2169 -219.1901 -0.0080 -5.2981 0.0249

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