GENERAL INFO

Title: 000227005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N3O2S
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: -1293.12696294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7207 -5.6173 -4.4290 7.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4995 -117.2523 -133.2387 -28.8457 -8.6502 -11.6958

JOB |

Energies

Energy Value Units
SCF Done: -1293.12697529 Eh
Zero-point correction 0.293111 Eh
Thermal correction to Energy 0.314322 Eh
Thermal correction to Enthalpy 0.315267 Eh
Thermal correction to Gibbs Free Energy 0.239920 Eh
Sum of electronic and zero-point Energies -1292.833865 Eh
Sum of electronic and thermal Energies -1292.812653 Eh
Sum of electronic and thermal Enthalpies -1292.811709 Eh
Sum of electronic and thermal Free Energies -1292.887055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3021 4.4208 5.5189 7.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3306 -118.6250 -137.5207 24.0179 12.8728 -8.6854

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