GENERAL INFO

Title: 000203319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1055.66696938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4854 0.2103 -1.0769 1.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7925 -111.7002 -115.0624 -2.5279 -1.6403 6.1257

JOB |

Energies

Energy Value Units
SCF Done: -1055.66697732 Eh
Zero-point correction 0.381166 Eh
Thermal correction to Energy 0.399942 Eh
Thermal correction to Enthalpy 0.400886 Eh
Thermal correction to Gibbs Free Energy 0.331595 Eh
Sum of electronic and zero-point Energies -1055.285811 Eh
Sum of electronic and thermal Energies -1055.267035 Eh
Sum of electronic and thermal Enthalpies -1055.266091 Eh
Sum of electronic and thermal Free Energies -1055.335382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4441 -0.2605 1.1209 1.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4018 -113.7747 -113.4857 2.4173 2.1491 5.8158

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