GENERAL INFO

Title: 000203350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 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: -1300.48188659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9055 -0.3592 -0.5996 2.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9441 -118.0478 -132.7122 -0.8030 -3.2314 0.8393

JOB |

Energies

Energy Value Units
SCF Done: -1300.48186991 Eh
Zero-point correction 0.347572 Eh
Thermal correction to Energy 0.369893 Eh
Thermal correction to Enthalpy 0.370837 Eh
Thermal correction to Gibbs Free Energy 0.291367 Eh
Sum of electronic and zero-point Energies -1300.134298 Eh
Sum of electronic and thermal Energies -1300.111977 Eh
Sum of electronic and thermal Enthalpies -1300.111033 Eh
Sum of electronic and thermal Free Energies -1300.190503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4200 -1.3771 -0.4524 2.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0998 -134.5938 -133.4116 -10.8209 2.3299 2.6201

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