GENERAL INFO

Title: 000023797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -1069.52877552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1839 2.2923 1.0243 2.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8307 -103.5546 -111.0824 -5.7216 -3.6364 0.6377

JOB |

Energies

Energy Value Units
SCF Done: -1069.52873773 Eh
Zero-point correction 0.255913 Eh
Thermal correction to Energy 0.271179 Eh
Thermal correction to Enthalpy 0.272123 Eh
Thermal correction to Gibbs Free Energy 0.210989 Eh
Sum of electronic and zero-point Energies -1069.272825 Eh
Sum of electronic and thermal Energies -1069.257559 Eh
Sum of electronic and thermal Enthalpies -1069.256615 Eh
Sum of electronic and thermal Free Energies -1069.317749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2902 2.3901 0.7364 2.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3910 -103.2749 -111.5216 -6.9499 -2.1553 -0.8429

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