GENERAL INFO

Title: 000003859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 N 2 O 3 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: -1087.07906308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7033 -1.5857 0.6784 3.2067

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0113 -103.8918 -103.4795 2.0816 -10.6602 4.4660

JOB |

Energies

Energy Value Units
SCF Done: -1087.07903153 Eh
Zero-point correction 0.289131 Eh
Thermal correction to Energy 0.308672 Eh
Thermal correction to Enthalpy 0.309616 Eh
Thermal correction to Gibbs Free Energy 0.240088 Eh
Sum of electronic and zero-point Energies -1086.789900 Eh
Sum of electronic and thermal Energies -1086.770359 Eh
Sum of electronic and thermal Enthalpies -1086.769415 Eh
Sum of electronic and thermal Free Energies -1086.838944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7398 -1.1300 -1.2247 3.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3687 -105.6977 -101.2004 10.3822 -1.4569 -3.2953

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