GENERAL INFO

Title: 000031951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -1073.05774785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5441 -2.7555 3.0440 4.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1369 -101.9031 -110.4665 7.4754 -6.7613 2.1404

JOB |

Energies

Energy Value Units
SCF Done: -1073.05764243 Eh
Zero-point correction 0.321502 Eh
Thermal correction to Energy 0.338926 Eh
Thermal correction to Enthalpy 0.339870 Eh
Thermal correction to Gibbs Free Energy 0.276142 Eh
Sum of electronic and zero-point Energies -1072.736140 Eh
Sum of electronic and thermal Energies -1072.718717 Eh
Sum of electronic and thermal Enthalpies -1072.717772 Eh
Sum of electronic and thermal Free Energies -1072.781500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2271 2.5759 -3.2360 4.1423

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2806 -108.2455 -109.6663 -7.8093 4.6223 3.0013

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