GENERAL INFO

Title: 000192697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 4 O 3 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: -1465.18696797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0156 0.6715 -0.4648 6.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5547 -141.5325 -159.7561 0.7152 -27.6724 -4.7171

JOB |

Energies

Energy Value Units
SCF Done: -1465.18698171 Eh
Zero-point correction 0.387391 Eh
Thermal correction to Energy 0.414165 Eh
Thermal correction to Enthalpy 0.415109 Eh
Thermal correction to Gibbs Free Energy 0.327670 Eh
Sum of electronic and zero-point Energies -1464.799590 Eh
Sum of electronic and thermal Energies -1464.772817 Eh
Sum of electronic and thermal Enthalpies -1464.771873 Eh
Sum of electronic and thermal Free Energies -1464.859311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0179 -0.7187 -0.3436 6.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1283 -141.3064 -159.0643 1.8697 26.7526 4.0651

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