GENERAL INFO

Title: 000161751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101539
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: -880.500082967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2747 1.1751 0.2444 2.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3865 -85.4151 -82.2506 1.6081 2.5106 -0.2168

JOB |

Energies

Energy Value Units
SCF Done: -880.499974743 Eh
Zero-point correction 0.250088 Eh
Thermal correction to Energy 0.263775 Eh
Thermal correction to Enthalpy 0.264719 Eh
Thermal correction to Gibbs Free Energy 0.207590 Eh
Sum of electronic and zero-point Energies -880.249887 Eh
Sum of electronic and thermal Energies -880.236200 Eh
Sum of electronic and thermal Enthalpies -880.235256 Eh
Sum of electronic and thermal Free Energies -880.292384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2515 -0.3286 -1.1999 2.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3723 -82.4403 -85.3776 1.9726 -2.1574 -1.2722

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