GENERAL INFO

Title: 000185272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1073.15200477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7622 0.0989 1.4824 2.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0136 -105.4094 -112.4672 1.5710 3.4080 3.2370

JOB |

Energies

Energy Value Units
SCF Done: -1073.15197704 Eh
Zero-point correction 0.319715 Eh
Thermal correction to Energy 0.339244 Eh
Thermal correction to Enthalpy 0.340189 Eh
Thermal correction to Gibbs Free Energy 0.269744 Eh
Sum of electronic and zero-point Energies -1072.832262 Eh
Sum of electronic and thermal Energies -1072.812733 Eh
Sum of electronic and thermal Enthalpies -1072.811789 Eh
Sum of electronic and thermal Free Energies -1072.882233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7310 0.0779 1.5201 2.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8110 -105.5077 -112.6692 1.3166 3.9335 3.1772

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