GENERAL INFO

Title: 000064547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 32 N 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: -1282.77046012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2075 -0.9187 -2.6612 3.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3992 -144.9974 -139.4198 -11.0665 -15.8679 2.5100

JOB |

Energies

Energy Value Units
SCF Done: -1282.77031371 Eh
Zero-point correction 0.476661 Eh
Thermal correction to Energy 0.500359 Eh
Thermal correction to Enthalpy 0.501304 Eh
Thermal correction to Gibbs Free Energy 0.418684 Eh
Sum of electronic and zero-point Energies -1282.293652 Eh
Sum of electronic and thermal Energies -1282.269954 Eh
Sum of electronic and thermal Enthalpies -1282.269010 Eh
Sum of electronic and thermal Free Energies -1282.351629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1536 -2.8555 -0.0782 3.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8587 -137.5411 -146.1113 17.8740 5.2479 0.3047

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