GENERAL INFO

Title: 000137311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1220.27778877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0933 0.4425 -0.7497 1.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7174 -122.9878 -129.5680 1.8102 -0.5345 -1.1605

JOB |

Energies

Energy Value Units
SCF Done: -1220.27773884 Eh
Zero-point correction 0.325203 Eh
Thermal correction to Energy 0.343104 Eh
Thermal correction to Enthalpy 0.344048 Eh
Thermal correction to Gibbs Free Energy 0.279417 Eh
Sum of electronic and zero-point Energies -1219.952536 Eh
Sum of electronic and thermal Energies -1219.934635 Eh
Sum of electronic and thermal Enthalpies -1219.933691 Eh
Sum of electronic and thermal Free Energies -1219.998322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0686 0.4711 -0.7673 1.3974

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6227 -122.8393 -129.7314 1.9226 -0.7194 -1.0317

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