GENERAL INFO

Title: 000048203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -881.682543522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4957 -1.4106 1.5368 2.5668

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2158 -75.1389 -88.3986 -1.5105 -7.9918 -2.4004

JOB |

Energies

Energy Value Units
SCF Done: -881.682546897 Eh
Zero-point correction 0.268477 Eh
Thermal correction to Energy 0.284707 Eh
Thermal correction to Enthalpy 0.285651 Eh
Thermal correction to Gibbs Free Energy 0.224980 Eh
Sum of electronic and zero-point Energies -881.414070 Eh
Sum of electronic and thermal Energies -881.397840 Eh
Sum of electronic and thermal Enthalpies -881.396896 Eh
Sum of electronic and thermal Free Energies -881.457567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1139 0.5338 -1.3553 2.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8655 -77.9807 -87.3344 4.5134 6.8929 -5.6517

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