GENERAL INFO

Title: 000145454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 1 O 2 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: -993.496246831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8795 -0.2672 -0.6949 7.9146

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5657 -96.4684 -88.2364 1.7022 1.0583 0.9918

JOB |

Energies

Energy Value Units
SCF Done: -993.496272813 Eh
Zero-point correction 0.258381 Eh
Thermal correction to Energy 0.272166 Eh
Thermal correction to Enthalpy 0.273110 Eh
Thermal correction to Gibbs Free Energy 0.219419 Eh
Sum of electronic and zero-point Energies -993.237892 Eh
Sum of electronic and thermal Energies -993.224107 Eh
Sum of electronic and thermal Enthalpies -993.223163 Eh
Sum of electronic and thermal Free Energies -993.276854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8814 0.1652 -0.7065 7.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4447 -96.5549 -88.1500 1.6453 -1.0937 -0.3805

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