GENERAL INFO

Title: 000121231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 O 1 S 2
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: -1716.67252203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5590 0.3583 0.0655 1.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9401 -142.5266 -153.4354 -1.1760 -1.5748 -0.2699

JOB |

Energies

Energy Value Units
SCF Done: -1716.67244918 Eh
Zero-point correction 0.367429 Eh
Thermal correction to Energy 0.391421 Eh
Thermal correction to Enthalpy 0.392366 Eh
Thermal correction to Gibbs Free Energy 0.311097 Eh
Sum of electronic and zero-point Energies -1716.305020 Eh
Sum of electronic and thermal Energies -1716.281028 Eh
Sum of electronic and thermal Enthalpies -1716.280084 Eh
Sum of electronic and thermal Free Energies -1716.361353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5472 -0.3929 -0.1315 1.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9711 -142.6392 -153.2512 0.8615 1.9554 1.2391

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