GENERAL INFO

Title: 000132231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -1356.98244706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0485 -5.9531 0.4612 6.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7942 -146.6239 -150.0159 -1.8369 -1.6428 -0.2586

JOB |

Energies

Energy Value Units
SCF Done: -1356.98235983 Eh
Zero-point correction 0.383747 Eh
Thermal correction to Energy 0.408494 Eh
Thermal correction to Enthalpy 0.409438 Eh
Thermal correction to Gibbs Free Energy 0.330405 Eh
Sum of electronic and zero-point Energies -1356.598613 Eh
Sum of electronic and thermal Energies -1356.573866 Eh
Sum of electronic and thermal Enthalpies -1356.572922 Eh
Sum of electronic and thermal Free Energies -1356.651955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0314 -6.0618 0.0353 6.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6145 -145.1803 -150.0929 -5.8049 0.1367 -0.0847

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