GENERAL INFO

Title: 000209196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 1 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: -1031.86154989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8813 -2.5985 0.2547 4.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3575 -81.4410 -99.2783 4.7156 -7.5006 -5.7034

JOB |

Energies

Energy Value Units
SCF Done: -1031.86152695 Eh
Zero-point correction 0.260978 Eh
Thermal correction to Energy 0.277081 Eh
Thermal correction to Enthalpy 0.278025 Eh
Thermal correction to Gibbs Free Energy 0.217393 Eh
Sum of electronic and zero-point Energies -1031.600549 Eh
Sum of electronic and thermal Energies -1031.584446 Eh
Sum of electronic and thermal Enthalpies -1031.583502 Eh
Sum of electronic and thermal Free Energies -1031.644134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3888 3.0581 0.1981 4.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9772 -79.1016 -101.2057 -6.7328 4.1534 -0.8218

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