GENERAL INFO

Title: 000096605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 4 O 2 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: -1430.74415944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5756 0.4746 -0.0924 5.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3721 -160.2660 -152.4797 2.1579 0.2308 -0.0847

JOB |

Energies

Energy Value Units
SCF Done: -1430.74418952 Eh
Zero-point correction 0.436213 Eh
Thermal correction to Energy 0.463802 Eh
Thermal correction to Enthalpy 0.464746 Eh
Thermal correction to Gibbs Free Energy 0.373513 Eh
Sum of electronic and zero-point Energies -1430.307976 Eh
Sum of electronic and thermal Energies -1430.280387 Eh
Sum of electronic and thermal Enthalpies -1430.279443 Eh
Sum of electronic and thermal Free Energies -1430.370677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5733 -0.5034 0.0767 5.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1110 -160.3488 -152.4983 -2.8188 -0.2556 -0.3807

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