GENERAL INFO

Title: 000155749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -1321.01390665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7249 3.1645 2.6277 4.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6140 -146.5717 -149.3140 -9.4818 -24.7229 -13.2156

JOB |

Energies

Energy Value Units
SCF Done: -1321.01380948 Eh
Zero-point correction 0.412898 Eh
Thermal correction to Energy 0.435541 Eh
Thermal correction to Enthalpy 0.436486 Eh
Thermal correction to Gibbs Free Energy 0.359379 Eh
Sum of electronic and zero-point Energies -1320.600912 Eh
Sum of electronic and thermal Energies -1320.578268 Eh
Sum of electronic and thermal Enthalpies -1320.577324 Eh
Sum of electronic and thermal Free Energies -1320.654430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9548 2.9494 -2.6296 4.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2482 -145.1457 -150.2422 10.5646 -24.1639 11.1105

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