GENERAL INFO

Title: 000068902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 5 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: -1446.27663921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0020 -4.1045 0.0795 6.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1003 -140.6186 -167.9706 -7.6809 2.1134 -1.2249

JOB |

Energies

Energy Value Units
SCF Done: -1446.27645785 Eh
Zero-point correction 0.397008 Eh
Thermal correction to Energy 0.419657 Eh
Thermal correction to Enthalpy 0.420601 Eh
Thermal correction to Gibbs Free Energy 0.343717 Eh
Sum of electronic and zero-point Energies -1445.879450 Eh
Sum of electronic and thermal Energies -1445.856801 Eh
Sum of electronic and thermal Enthalpies -1445.855857 Eh
Sum of electronic and thermal Free Energies -1445.932741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3834 4.7598 0.0400 6.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8193 -144.6094 -168.0047 -11.1649 -1.8945 0.7926

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