GENERAL INFO

Title: 000086459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 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: -1203.41226946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3220 -1.6223 4.8908 5.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1838 -118.4189 -132.7683 3.0164 -8.5310 9.0479

JOB |

Energies

Energy Value Units
SCF Done: -1203.41217342 Eh
Zero-point correction 0.341365 Eh
Thermal correction to Energy 0.360437 Eh
Thermal correction to Enthalpy 0.361381 Eh
Thermal correction to Gibbs Free Energy 0.294925 Eh
Sum of electronic and zero-point Energies -1203.070808 Eh
Sum of electronic and thermal Energies -1203.051737 Eh
Sum of electronic and thermal Enthalpies -1203.050792 Eh
Sum of electronic and thermal Free Energies -1203.117248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5476 -1.3673 -4.9482 5.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1858 -116.9284 -132.0532 -3.5079 -10.2286 -6.9951

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