GENERAL INFO

Title: 000170559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1164.47496956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1119 4.3510 0.8329 7.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1824 -107.1602 -109.8403 -1.9285 1.1390 -0.5049

JOB |

Energies

Energy Value Units
SCF Done: -1164.47491652 Eh
Zero-point correction 0.310864 Eh
Thermal correction to Energy 0.330381 Eh
Thermal correction to Enthalpy 0.331325 Eh
Thermal correction to Gibbs Free Energy 0.260270 Eh
Sum of electronic and zero-point Energies -1164.164053 Eh
Sum of electronic and thermal Energies -1164.144536 Eh
Sum of electronic and thermal Enthalpies -1164.143591 Eh
Sum of electronic and thermal Free Energies -1164.214647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5105 5.1282 0.4029 6.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0552 -106.3440 -109.9094 1.2701 -0.0087 -0.7584

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