GENERAL INFO

Title: 000019810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1125.99798455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6529 -2.2884 -0.5805 3.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0426 -116.2466 -116.9337 -9.3490 -3.9587 -0.7820

JOB |

Energies

Energy Value Units
SCF Done: -1125.99775389 Eh
Zero-point correction 0.295163 Eh
Thermal correction to Energy 0.311038 Eh
Thermal correction to Enthalpy 0.311983 Eh
Thermal correction to Gibbs Free Energy 0.249350 Eh
Sum of electronic and zero-point Energies -1125.702591 Eh
Sum of electronic and thermal Energies -1125.686715 Eh
Sum of electronic and thermal Enthalpies -1125.685771 Eh
Sum of electronic and thermal Free Energies -1125.748404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6778 2.3277 -0.1441 3.5510

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3092 -115.8381 -116.6421 -10.3738 1.2870 0.9273

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