GENERAL INFO

Title: 000116402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1143.19047416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1101 -1.8644 1.7590 7.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1126 -126.4093 -118.1726 19.5029 -9.2154 4.4964

JOB |

Energies

Energy Value Units
SCF Done: -1143.19048131 Eh
Zero-point correction 0.299508 Eh
Thermal correction to Energy 0.319443 Eh
Thermal correction to Enthalpy 0.320387 Eh
Thermal correction to Gibbs Free Energy 0.249614 Eh
Sum of electronic and zero-point Energies -1142.890974 Eh
Sum of electronic and thermal Energies -1142.871038 Eh
Sum of electronic and thermal Enthalpies -1142.870094 Eh
Sum of electronic and thermal Free Energies -1142.940867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2302 -0.9343 -1.9948 7.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6224 -110.3529 -119.5190 -20.9012 11.9395 0.9366

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