GENERAL INFO

Title: 000047811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -1245.94154268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2563 -2.0939 2.0572 2.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3985 -133.6126 -146.1729 7.4702 3.7897 2.9608

JOB |

Energies

Energy Value Units
SCF Done: -1245.94158529 Eh
Zero-point correction 0.409961 Eh
Thermal correction to Energy 0.431617 Eh
Thermal correction to Enthalpy 0.432562 Eh
Thermal correction to Gibbs Free Energy 0.357951 Eh
Sum of electronic and zero-point Energies -1245.531625 Eh
Sum of electronic and thermal Energies -1245.509968 Eh
Sum of electronic and thermal Enthalpies -1245.509024 Eh
Sum of electronic and thermal Free Energies -1245.583635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7778 2.0023 2.0166 2.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5833 -135.7725 -146.0063 2.3649 -3.9677 -2.0489

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