GENERAL INFO

Title: 000284055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NS
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: -844.538416745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9826 -3.3482 1.9434 3.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8192 -92.6609 -85.4787 1.5236 1.2199 5.9376

JOB |

Energies

Energy Value Units
SCF Done: -844.538521918 Eh
Zero-point correction 0.268074 Eh
Thermal correction to Energy 0.282445 Eh
Thermal correction to Enthalpy 0.283389 Eh
Thermal correction to Gibbs Free Energy 0.227189 Eh
Sum of electronic and zero-point Energies -844.270448 Eh
Sum of electronic and thermal Energies -844.256077 Eh
Sum of electronic and thermal Enthalpies -844.255132 Eh
Sum of electronic and thermal Free Energies -844.311333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8601 3.2194 1.4590 3.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3457 -87.1790 -83.5619 -6.6189 -3.8975 -1.7920

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