GENERAL INFO

Title: 000151900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 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: -842.174081397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7038 -0.4053 0.0356 1.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4741 -77.3951 -79.9961 8.5508 -11.8190 3.6059

JOB |

Energies

Energy Value Units
SCF Done: -842.174033690 Eh
Zero-point correction 0.226220 Eh
Thermal correction to Energy 0.239107 Eh
Thermal correction to Enthalpy 0.240051 Eh
Thermal correction to Gibbs Free Energy 0.186189 Eh
Sum of electronic and zero-point Energies -841.947813 Eh
Sum of electronic and thermal Energies -841.934927 Eh
Sum of electronic and thermal Enthalpies -841.933982 Eh
Sum of electronic and thermal Free Energies -841.987845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6880 0.4609 0.0799 1.7516

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8793 -80.2218 -77.9373 -11.4641 8.9965 4.0037

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