GENERAL INFO

Title: 000166572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 3 O 1 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: -1219.37134542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0707 -0.3001 3.3373 4.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3802 -113.4305 -131.4491 -8.4358 16.8519 -1.3633

JOB |

Energies

Energy Value Units
SCF Done: -1219.37135133 Eh
Zero-point correction 0.317015 Eh
Thermal correction to Energy 0.336348 Eh
Thermal correction to Enthalpy 0.337292 Eh
Thermal correction to Gibbs Free Energy 0.266361 Eh
Sum of electronic and zero-point Energies -1219.054336 Eh
Sum of electronic and thermal Energies -1219.035003 Eh
Sum of electronic and thermal Enthalpies -1219.034059 Eh
Sum of electronic and thermal Free Energies -1219.104991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2023 -0.4407 3.1947 4.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6680 -113.7626 -129.9866 -9.3730 17.0596 -0.3735

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