GENERAL INFO

Title: 000208838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123218
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: -1243.52023921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5305 1.0765 -2.4097 2.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8726 -128.5401 -139.7608 3.1278 8.7295 -3.9045

JOB |

Energies

Energy Value Units
SCF Done: -1243.52017161 Eh
Zero-point correction 0.364306 Eh
Thermal correction to Energy 0.384126 Eh
Thermal correction to Enthalpy 0.385070 Eh
Thermal correction to Gibbs Free Energy 0.315570 Eh
Sum of electronic and zero-point Energies -1243.155865 Eh
Sum of electronic and thermal Energies -1243.136045 Eh
Sum of electronic and thermal Enthalpies -1243.135101 Eh
Sum of electronic and thermal Free Energies -1243.204601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6448 -1.1595 -2.3424 2.6921

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5363 -127.6460 -139.5102 1.6960 -9.0947 2.3505

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