GENERAL INFO

Title: 000182272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -1033.89470307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8864 -0.8785 -0.1113 3.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0553 -105.1018 -102.5554 -3.0317 2.3552 4.3554

JOB |

Energies

Energy Value Units
SCF Done: -1033.89460913 Eh
Zero-point correction 0.291292 Eh
Thermal correction to Energy 0.308476 Eh
Thermal correction to Enthalpy 0.309420 Eh
Thermal correction to Gibbs Free Energy 0.245706 Eh
Sum of electronic and zero-point Energies -1033.603317 Eh
Sum of electronic and thermal Energies -1033.586133 Eh
Sum of electronic and thermal Enthalpies -1033.585189 Eh
Sum of electronic and thermal Free Energies -1033.648903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8718 -0.9289 0.0757 3.0193

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9006 -103.8266 -103.9784 2.5131 1.8484 -4.7117

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