GENERAL INFO

Title: 000153051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3 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: -1524.11606659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9881 -2.5158 -4.3421 8.6033

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4062 -157.1448 -170.5298 2.3151 -24.8829 -3.8886

JOB |

Energies

Energy Value Units
SCF Done: -1524.11597089 Eh
Zero-point correction 0.388008 Eh
Thermal correction to Energy 0.414684 Eh
Thermal correction to Enthalpy 0.415628 Eh
Thermal correction to Gibbs Free Energy 0.329861 Eh
Sum of electronic and zero-point Energies -1523.727963 Eh
Sum of electronic and thermal Energies -1523.701287 Eh
Sum of electronic and thermal Enthalpies -1523.700342 Eh
Sum of electronic and thermal Free Energies -1523.786110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9130 -2.1396 4.6541 8.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8176 -157.0607 -171.1095 -4.1122 -22.2299 2.8200

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