GENERAL INFO

Title: 000051247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1408.20458104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1992 -0.3024 1.0304 5.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0492 -147.9857 -149.3469 6.4871 2.5892 1.8227

JOB |

Energies

Energy Value Units
SCF Done: -1408.20452664 Eh
Zero-point correction 0.386509 Eh
Thermal correction to Energy 0.411200 Eh
Thermal correction to Enthalpy 0.412144 Eh
Thermal correction to Gibbs Free Energy 0.330837 Eh
Sum of electronic and zero-point Energies -1407.818018 Eh
Sum of electronic and thermal Energies -1407.793327 Eh
Sum of electronic and thermal Enthalpies -1407.792383 Eh
Sum of electronic and thermal Free Energies -1407.873690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1784 0.3806 -1.1074 5.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8453 -148.0399 -149.8792 -6.8347 -1.1700 1.2829

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