GENERAL INFO

Title: 000053982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1245.09648005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0242 -0.8091 0.0499 15.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3147 -110.8782 -133.5976 1.6239 5.2457 1.4500

JOB |

Energies

Energy Value Units
SCF Done: -1245.09645792 Eh
Zero-point correction 0.400864 Eh
Thermal correction to Energy 0.422150 Eh
Thermal correction to Enthalpy 0.423094 Eh
Thermal correction to Gibbs Free Energy 0.350421 Eh
Sum of electronic and zero-point Energies -1244.695594 Eh
Sum of electronic and thermal Energies -1244.674308 Eh
Sum of electronic and thermal Enthalpies -1244.673364 Eh
Sum of electronic and thermal Free Energies -1244.746037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7641 0.1368 0.3797 14.7696

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8560 -110.8758 -133.7778 -0.0910 -4.0272 0.3744

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