GENERAL INFO

Title: 000290204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N4OS
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: -1429.25724739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7008 3.4977 -0.0821 5.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7285 -132.5338 -160.0200 -16.8792 -2.6806 2.0049

JOB |

Energies

Energy Value Units
SCF Done: -1429.25724007 Eh
Zero-point correction 0.397238 Eh
Thermal correction to Energy 0.422068 Eh
Thermal correction to Enthalpy 0.423012 Eh
Thermal correction to Gibbs Free Energy 0.341092 Eh
Sum of electronic and zero-point Energies -1428.860002 Eh
Sum of electronic and thermal Energies -1428.835172 Eh
Sum of electronic and thermal Enthalpies -1428.834228 Eh
Sum of electronic and thermal Free Energies -1428.916149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4819 -3.7113 0.2011 5.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1821 -135.6185 -160.1330 19.3041 2.0464 1.1744

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