GENERAL INFO

Title: 000289824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O6S
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: -1652.64691803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 -4.2241 -0.0006 4.2241

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2050 -200.2526 -159.3612 0.0215 66.5296 0.0336

JOB |

Energies

Energy Value Units
SCF Done: -1652.64692147 Eh
Zero-point correction 0.315845 Eh
Thermal correction to Energy 0.339919 Eh
Thermal correction to Enthalpy 0.340864 Eh
Thermal correction to Gibbs Free Energy 0.258129 Eh
Sum of electronic and zero-point Energies -1652.331076 Eh
Sum of electronic and thermal Energies -1652.307002 Eh
Sum of electronic and thermal Enthalpies -1652.306058 Eh
Sum of electronic and thermal Free Energies -1652.388792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -4.2240 0.0003 4.2240

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4932 -200.0228 -163.0744 -0.0060 65.4645 0.0020

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