GENERAL INFO

Title: 000256996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162148
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: -1652.52987550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1727 2.3714 5.3005 9.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7045 -190.1387 -167.0548 10.6830 -8.4513 15.2606

JOB |

Energies

Energy Value Units
SCF Done: -1652.52985930 Eh
Zero-point correction 0.309727 Eh
Thermal correction to Energy 0.335101 Eh
Thermal correction to Enthalpy 0.336045 Eh
Thermal correction to Gibbs Free Energy 0.251437 Eh
Sum of electronic and zero-point Energies -1652.220132 Eh
Sum of electronic and thermal Energies -1652.194758 Eh
Sum of electronic and thermal Enthalpies -1652.193814 Eh
Sum of electronic and thermal Free Energies -1652.278423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5608 -2.7967 5.8571 9.2288

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4645 -188.1585 -162.9332 21.1064 7.1648 -8.8503

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