GENERAL INFO

Title: 000068848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -1467.36263398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9990 -1.4778 -0.8331 7.2017

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4596 -145.8641 -157.3253 22.1734 1.2201 3.5217

JOB |

Energies

Energy Value Units
SCF Done: -1467.36257218 Eh
Zero-point correction 0.418792 Eh
Thermal correction to Energy 0.444200 Eh
Thermal correction to Enthalpy 0.445144 Eh
Thermal correction to Gibbs Free Energy 0.360900 Eh
Sum of electronic and zero-point Energies -1466.943780 Eh
Sum of electronic and thermal Energies -1466.918373 Eh
Sum of electronic and thermal Enthalpies -1466.917428 Eh
Sum of electronic and thermal Free Energies -1467.001672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9670 -1.5153 1.0165 7.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5661 -145.1494 -157.9068 -21.1548 0.3618 -1.8403

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