GENERAL INFO

Title: 000272647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N6O5S
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: -1799.75633697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7520 4.2010 1.8309 6.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2120 -180.0521 -169.5568 7.3484 16.7203 -7.9183

JOB |

Energies

Energy Value Units
SCF Done: -1799.75638292 Eh
Zero-point correction 0.393980 Eh
Thermal correction to Energy 0.425175 Eh
Thermal correction to Enthalpy 0.426119 Eh
Thermal correction to Gibbs Free Energy 0.329296 Eh
Sum of electronic and zero-point Energies -1799.362403 Eh
Sum of electronic and thermal Energies -1799.331208 Eh
Sum of electronic and thermal Enthalpies -1799.330264 Eh
Sum of electronic and thermal Free Energies -1799.427087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7654 4.5498 0.4209 6.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3073 -183.0400 -164.1838 -11.9182 11.6474 0.4063

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