GENERAL INFO

Title: 000154135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 3 O 8 S 2
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: -2258.32382272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7554 -7.9579 -3.4362 10.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4618 -187.7263 -198.5955 2.2747 4.6434 -11.3177

JOB |

Energies

Energy Value Units
SCF Done: -2258.32367657 Eh
Zero-point correction 0.377405 Eh
Thermal correction to Energy 0.409596 Eh
Thermal correction to Enthalpy 0.410540 Eh
Thermal correction to Gibbs Free Energy 0.311230 Eh
Sum of electronic and zero-point Energies -2257.946271 Eh
Sum of electronic and thermal Energies -2257.914081 Eh
Sum of electronic and thermal Enthalpies -2257.913137 Eh
Sum of electronic and thermal Free Energies -2258.012447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3577 -8.2380 4.6284 10.4055

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1287 -185.7605 -200.5447 0.9267 1.5358 9.2849

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