GENERAL INFO

Title: 000046428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -880.463834999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5633 0.3280 1.6623 2.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7428 -76.6078 -87.1852 4.3730 -6.2196 8.0348

JOB |

Energies

Energy Value Units
SCF Done: -880.463833548 Eh
Zero-point correction 0.245655 Eh
Thermal correction to Energy 0.261038 Eh
Thermal correction to Enthalpy 0.261982 Eh
Thermal correction to Gibbs Free Energy 0.202884 Eh
Sum of electronic and zero-point Energies -880.218179 Eh
Sum of electronic and thermal Energies -880.202795 Eh
Sum of electronic and thermal Enthalpies -880.201851 Eh
Sum of electronic and thermal Free Energies -880.260949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6900 -0.2803 -1.5439 2.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4050 -76.3114 -88.0010 -4.9110 6.2672 7.6445

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