GENERAL INFO

Title: 000229832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O3S
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: -1468.84810747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2075 -2.3881 4.9038 5.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9780 -166.6746 -152.1511 -8.8708 -0.3058 1.5908

JOB |

Energies

Energy Value Units
SCF Done: -1468.84802014 Eh
Zero-point correction 0.373513 Eh
Thermal correction to Energy 0.396204 Eh
Thermal correction to Enthalpy 0.397148 Eh
Thermal correction to Gibbs Free Energy 0.319980 Eh
Sum of electronic and zero-point Energies -1468.474507 Eh
Sum of electronic and thermal Energies -1468.451817 Eh
Sum of electronic and thermal Enthalpies -1468.450872 Eh
Sum of electronic and thermal Free Energies -1468.528040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2316 1.3830 -5.2750 5.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4307 -166.4971 -152.5150 6.7316 -1.6931 4.9525

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