GENERAL INFO

Title: 000187730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 3 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: -1414.67664826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4141 0.1069 4.5507 5.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3778 -120.3170 -159.2022 -6.2618 -11.3593 4.5202

JOB |

Energies

Energy Value Units
SCF Done: -1414.67667483 Eh
Zero-point correction 0.375109 Eh
Thermal correction to Energy 0.400033 Eh
Thermal correction to Enthalpy 0.400977 Eh
Thermal correction to Gibbs Free Energy 0.319272 Eh
Sum of electronic and zero-point Energies -1414.301566 Eh
Sum of electronic and thermal Energies -1414.276642 Eh
Sum of electronic and thermal Enthalpies -1414.275698 Eh
Sum of electronic and thermal Free Energies -1414.357403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8947 -0.5858 4.7556 5.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4668 -140.9668 -158.3275 -13.7801 15.3568 -0.2544

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