GENERAL INFO

Title: 000016003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: -920.934013331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9751 -1.5380 0.1074 2.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0882 -91.1421 -90.3795 -0.5121 0.8258 -1.0622

JOB |

Energies

Energy Value Units
SCF Done: -920.934010024 Eh
Zero-point correction 0.296591 Eh
Thermal correction to Energy 0.314319 Eh
Thermal correction to Enthalpy 0.315263 Eh
Thermal correction to Gibbs Free Energy 0.247848 Eh
Sum of electronic and zero-point Energies -920.637419 Eh
Sum of electronic and thermal Energies -920.619691 Eh
Sum of electronic and thermal Enthalpies -920.618747 Eh
Sum of electronic and thermal Free Energies -920.686162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0382 1.4427 0.2068 2.5057

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4795 -91.7360 -90.1263 0.0523 -0.8808 1.1474

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