GENERAL INFO

Title: 000160177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 6 O 4 S 1
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: -1648.60393721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5097 2.4528 -3.9409 9.6934

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6755 -136.4480 -167.8702 -12.0362 -13.9118 -14.4147

JOB |

Energies

Energy Value Units
SCF Done: -1648.60393015 Eh
Zero-point correction 0.379099 Eh
Thermal correction to Energy 0.407962 Eh
Thermal correction to Enthalpy 0.408906 Eh
Thermal correction to Gibbs Free Energy 0.315332 Eh
Sum of electronic and zero-point Energies -1648.224831 Eh
Sum of electronic and thermal Energies -1648.195968 Eh
Sum of electronic and thermal Enthalpies -1648.195024 Eh
Sum of electronic and thermal Free Energies -1648.288598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4928 2.5079 -3.9425 9.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0825 -135.8223 -169.4214 -12.1880 -13.6560 -13.2072

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