GENERAL INFO

Title: 000286702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O6S
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: -1655.03952060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8783 6.0525 0.2091 7.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6673 -156.9957 -167.2617 5.7161 19.1708 5.8265

JOB |

Energies

Energy Value Units
SCF Done: -1655.03951978 Eh
Zero-point correction 0.354858 Eh
Thermal correction to Energy 0.381638 Eh
Thermal correction to Enthalpy 0.382582 Eh
Thermal correction to Gibbs Free Energy 0.294929 Eh
Sum of electronic and zero-point Energies -1654.684662 Eh
Sum of electronic and thermal Energies -1654.657882 Eh
Sum of electronic and thermal Enthalpies -1654.656937 Eh
Sum of electronic and thermal Free Energies -1654.744591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6852 0.9677 0.6861 7.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1995 -168.6972 -172.7647 -5.3119 16.7909 9.8344

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