GENERAL INFO

Title: 000113922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1317.48712552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8472 3.4778 0.7220 3.6516

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7509 -135.3043 -138.2807 -9.8399 -0.8905 -3.4925

JOB |

Energies

Energy Value Units
SCF Done: -1317.48712335 Eh
Zero-point correction 0.345660 Eh
Thermal correction to Energy 0.365346 Eh
Thermal correction to Enthalpy 0.366290 Eh
Thermal correction to Gibbs Free Energy 0.296766 Eh
Sum of electronic and zero-point Energies -1317.141463 Eh
Sum of electronic and thermal Energies -1317.121778 Eh
Sum of electronic and thermal Enthalpies -1317.120833 Eh
Sum of electronic and thermal Free Energies -1317.190357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6171 3.5729 0.4320 3.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4541 -136.9049 -137.7481 -9.3985 0.2341 -4.2833

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