GENERAL INFO

Title: 000199124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 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: -1243.53507696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8960 -0.7690 -0.6362 4.0218

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7377 -128.8870 -142.9677 -0.3167 2.8750 1.1998

JOB |

Energies

Energy Value Units
SCF Done: -1243.53497481 Eh
Zero-point correction 0.366919 Eh
Thermal correction to Energy 0.385884 Eh
Thermal correction to Enthalpy 0.386828 Eh
Thermal correction to Gibbs Free Energy 0.318597 Eh
Sum of electronic and zero-point Energies -1243.168056 Eh
Sum of electronic and thermal Energies -1243.149091 Eh
Sum of electronic and thermal Enthalpies -1243.148146 Eh
Sum of electronic and thermal Free Energies -1243.216378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5266 -1.8844 -0.4351 4.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8838 -128.9920 -142.8415 0.4223 2.8444 -1.2439

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