GENERAL INFO

Title: 000188562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -1164.32447297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5726 0.4814 1.2615 2.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3253 -105.7706 -122.0758 -17.8326 1.7804 -7.0976

JOB |

Energies

Energy Value Units
SCF Done: -1164.32440702 Eh
Zero-point correction 0.317159 Eh
Thermal correction to Energy 0.335242 Eh
Thermal correction to Enthalpy 0.336186 Eh
Thermal correction to Gibbs Free Energy 0.270208 Eh
Sum of electronic and zero-point Energies -1164.007248 Eh
Sum of electronic and thermal Energies -1163.989165 Eh
Sum of electronic and thermal Enthalpies -1163.988221 Eh
Sum of electronic and thermal Free Energies -1164.054199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6267 -0.2296 -1.2636 2.0725

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3582 -102.8917 -124.1078 17.6613 1.6932 -3.8045

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