GENERAL INFO

Title: 000279832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23N3O7S
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: -1786.85923903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8201 4.8564 -3.0153 6.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2632 -162.3846 -187.7847 35.3301 -13.5888 7.8619

JOB |

Energies

Energy Value Units
SCF Done: -1786.85924459 Eh
Zero-point correction 0.401115 Eh
Thermal correction to Energy 0.431463 Eh
Thermal correction to Enthalpy 0.432407 Eh
Thermal correction to Gibbs Free Energy 0.333423 Eh
Sum of electronic and zero-point Energies -1786.458130 Eh
Sum of electronic and thermal Energies -1786.427782 Eh
Sum of electronic and thermal Enthalpies -1786.426838 Eh
Sum of electronic and thermal Free Energies -1786.525822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0882 -4.8073 2.7290 6.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8624 -164.5293 -188.1417 -36.8368 12.3531 10.0343

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