GENERAL INFO

Title: 000052359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34004
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: -1430.74088886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2811 0.7147 0.8470 5.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2830 -153.6622 -153.1681 3.2092 -1.4069 0.3942

JOB |

Energies

Energy Value Units
SCF Done: -1430.74088540 Eh
Zero-point correction 0.435215 Eh
Thermal correction to Energy 0.463098 Eh
Thermal correction to Enthalpy 0.464042 Eh
Thermal correction to Gibbs Free Energy 0.372436 Eh
Sum of electronic and zero-point Energies -1430.305671 Eh
Sum of electronic and thermal Energies -1430.277788 Eh
Sum of electronic and thermal Enthalpies -1430.276843 Eh
Sum of electronic and thermal Free Energies -1430.368450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2714 -0.7326 -0.8907 5.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7315 -153.6035 -153.2379 -3.0969 1.9547 0.4240

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