GENERAL INFO

Title: 000135641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 3 O 2 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: -1407.30478903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9793 -1.3844 -7.0691 8.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9480 -137.8459 -147.7817 -14.1249 27.0561 3.4590

JOB |

Energies

Energy Value Units
SCF Done: -1407.30475102 Eh
Zero-point correction 0.309852 Eh
Thermal correction to Energy 0.332755 Eh
Thermal correction to Enthalpy 0.333699 Eh
Thermal correction to Gibbs Free Energy 0.254587 Eh
Sum of electronic and zero-point Energies -1406.994899 Eh
Sum of electronic and thermal Energies -1406.971996 Eh
Sum of electronic and thermal Enthalpies -1406.971052 Eh
Sum of electronic and thermal Free Energies -1407.050164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1861 -3.0842 6.3790 8.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1113 -138.0946 -149.8221 11.7217 27.1508 -2.9861

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