GENERAL INFO

Title: 000007084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1142.23660016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1879 -3.0635 -0.0013 3.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
19.4310 -94.7406 -122.2168 -6.5789 -0.0018 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1142.23659998 Eh
Zero-point correction 0.280280 Eh
Thermal correction to Energy 0.297913 Eh
Thermal correction to Enthalpy 0.298857 Eh
Thermal correction to Gibbs Free Energy 0.235339 Eh
Sum of electronic and zero-point Energies -1141.956319 Eh
Sum of electronic and thermal Energies -1141.938687 Eh
Sum of electronic and thermal Enthalpies -1141.937742 Eh
Sum of electronic and thermal Free Energies -1142.001261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0571 -2.4245 -0.0002 2.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
19.2939 -95.3401 -122.2168 -7.7192 -0.0018 0.0016

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