GENERAL INFO

Title: 000068847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1506.62292329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9565 -1.9068 -1.7209 6.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1604 -157.5002 -163.2705 21.1258 4.3295 0.4868

JOB |

Energies

Energy Value Units
SCF Done: -1506.62289480 Eh
Zero-point correction 0.448158 Eh
Thermal correction to Energy 0.474269 Eh
Thermal correction to Enthalpy 0.475214 Eh
Thermal correction to Gibbs Free Energy 0.390435 Eh
Sum of electronic and zero-point Energies -1506.174736 Eh
Sum of electronic and thermal Energies -1506.148625 Eh
Sum of electronic and thermal Enthalpies -1506.147681 Eh
Sum of electronic and thermal Free Energies -1506.232460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8627 -1.9158 2.0081 6.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5874 -156.9322 -163.9158 -19.9538 3.0814 0.7208

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