GENERAL INFO

Title: 000163288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 4 O 5 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: -1694.01433692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6306 -0.2210 -3.7056 3.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2066 -175.9904 -184.4823 -13.2562 9.9924 9.8619

JOB |

Energies

Energy Value Units
SCF Done: -1694.01427057 Eh
Zero-point correction 0.447108 Eh
Thermal correction to Energy 0.479196 Eh
Thermal correction to Enthalpy 0.480141 Eh
Thermal correction to Gibbs Free Energy 0.380783 Eh
Sum of electronic and zero-point Energies -1693.567163 Eh
Sum of electronic and thermal Energies -1693.535074 Eh
Sum of electronic and thermal Enthalpies -1693.534130 Eh
Sum of electronic and thermal Free Energies -1693.633487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4912 -0.4714 3.7028 3.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7217 -167.6507 -183.3797 4.0141 12.4496 -3.7514

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