GENERAL INFO

Title: 000079389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1146.81466385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1613 -0.2531 -2.0994 3.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9125 -102.6226 -131.8189 -5.0367 8.5882 3.8343

JOB |

Energies

Energy Value Units
SCF Done: -1146.81462269 Eh
Zero-point correction 0.291480 Eh
Thermal correction to Energy 0.307923 Eh
Thermal correction to Enthalpy 0.308867 Eh
Thermal correction to Gibbs Free Energy 0.244731 Eh
Sum of electronic and zero-point Energies -1146.523143 Eh
Sum of electronic and thermal Energies -1146.506700 Eh
Sum of electronic and thermal Enthalpies -1146.505756 Eh
Sum of electronic and thermal Free Energies -1146.569892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1580 -1.7318 -1.2206 3.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9063 -110.3091 -124.7127 1.0800 10.9798 -12.8697

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