GENERAL INFO

Title: 000265292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19N3O4S
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: -1558.94008058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8686 1.7565 -0.8692 2.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5783 -151.3238 -159.9759 11.4626 -6.7764 4.9653

JOB |

Energies

Energy Value Units
SCF Done: -1558.93992767 Eh
Zero-point correction 0.345248 Eh
Thermal correction to Energy 0.368665 Eh
Thermal correction to Enthalpy 0.369609 Eh
Thermal correction to Gibbs Free Energy 0.288669 Eh
Sum of electronic and zero-point Energies -1558.594679 Eh
Sum of electronic and thermal Energies -1558.571263 Eh
Sum of electronic and thermal Enthalpies -1558.570319 Eh
Sum of electronic and thermal Free Energies -1558.651258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8330 -0.9787 -1.7364 2.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5960 -149.9145 -162.8324 5.9021 12.1414 1.5607

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