GENERAL INFO

Title: 000111695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -1298.17034021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4224 -1.9711 -2.4730 3.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4613 -122.6625 -133.9948 2.8487 14.8745 1.2680

JOB |

Energies

Energy Value Units
SCF Done: -1298.17027918 Eh
Zero-point correction 0.314622 Eh
Thermal correction to Energy 0.336684 Eh
Thermal correction to Enthalpy 0.337628 Eh
Thermal correction to Gibbs Free Energy 0.258305 Eh
Sum of electronic and zero-point Energies -1297.855657 Eh
Sum of electronic and thermal Energies -1297.833595 Eh
Sum of electronic and thermal Enthalpies -1297.832651 Eh
Sum of electronic and thermal Free Energies -1297.911974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1373 -0.3398 2.7091 3.4674

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6208 -128.5089 -120.9031 8.2314 -6.4526 2.1806

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