GENERAL INFO

Title: 000208112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 1 O 1 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: -1074.68114333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2393 0.3119 1.2076 10.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2954 -102.3489 -98.9472 -2.7180 0.4209 6.1606

JOB |

Energies

Energy Value Units
SCF Done: -1074.68115777 Eh
Zero-point correction 0.359904 Eh
Thermal correction to Energy 0.377947 Eh
Thermal correction to Enthalpy 0.378891 Eh
Thermal correction to Gibbs Free Energy 0.311715 Eh
Sum of electronic and zero-point Energies -1074.321253 Eh
Sum of electronic and thermal Energies -1074.303211 Eh
Sum of electronic and thermal Enthalpies -1074.302267 Eh
Sum of electronic and thermal Free Energies -1074.369443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7438 0.2602 1.1679 10.8102

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9612 -103.8256 -97.6261 -2.0760 -0.0482 5.7251

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