GENERAL INFO

Title: 000027378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 2 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: -1108.99412812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4731 -1.5389 1.6080 5.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6940 -114.9894 -106.0794 1.3309 6.6443 -5.4659

JOB |

Energies

Energy Value Units
SCF Done: -1108.99418311 Eh
Zero-point correction 0.294882 Eh
Thermal correction to Energy 0.313980 Eh
Thermal correction to Enthalpy 0.314924 Eh
Thermal correction to Gibbs Free Energy 0.245613 Eh
Sum of electronic and zero-point Energies -1108.699302 Eh
Sum of electronic and thermal Energies -1108.680203 Eh
Sum of electronic and thermal Enthalpies -1108.679259 Eh
Sum of electronic and thermal Free Energies -1108.748570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5702 -1.1297 1.6135 5.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8987 -108.6715 -112.4110 6.5270 0.8787 -6.8801

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