GENERAL INFO

Title: 000065535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1205.47049013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8224 -0.7049 -0.6227 3.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9040 -124.7531 -137.4083 1.1833 -2.7045 1.9314

JOB |

Energies

Energy Value Units
SCF Done: -1205.47039252 Eh
Zero-point correction 0.357674 Eh
Thermal correction to Energy 0.377845 Eh
Thermal correction to Enthalpy 0.378789 Eh
Thermal correction to Gibbs Free Energy 0.307900 Eh
Sum of electronic and zero-point Energies -1205.112718 Eh
Sum of electronic and thermal Energies -1205.092547 Eh
Sum of electronic and thermal Enthalpies -1205.091603 Eh
Sum of electronic and thermal Free Energies -1205.162492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3406 -2.0449 0.3973 3.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9717 -124.0804 -137.5052 -0.7154 -2.7392 1.4338

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