GENERAL INFO

Title: 000208541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 2 O 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: -1204.56765887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8980 -4.7272 -1.1136 4.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2078 -140.9290 -118.1707 4.7770 8.3650 -5.0322

JOB |

Energies

Energy Value Units
SCF Done: -1204.56764318 Eh
Zero-point correction 0.359422 Eh
Thermal correction to Energy 0.381153 Eh
Thermal correction to Enthalpy 0.382097 Eh
Thermal correction to Gibbs Free Energy 0.306423 Eh
Sum of electronic and zero-point Energies -1204.208222 Eh
Sum of electronic and thermal Energies -1204.186490 Eh
Sum of electronic and thermal Enthalpies -1204.185546 Eh
Sum of electronic and thermal Free Energies -1204.261220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2088 3.7079 -3.2550 4.9383

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8504 -126.5626 -128.5689 -13.5776 3.9489 9.7482

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