GENERAL INFO

Title: 000296019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NS
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: -842.149671292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9163 0.4076 -0.8232 1.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4570 -80.1759 -77.6738 1.9465 6.1413 4.9482

JOB |

Energies

Energy Value Units
SCF Done: -842.149678251 Eh
Zero-point correction 0.224512 Eh
Thermal correction to Energy 0.237885 Eh
Thermal correction to Enthalpy 0.238829 Eh
Thermal correction to Gibbs Free Energy 0.181687 Eh
Sum of electronic and zero-point Energies -841.925166 Eh
Sum of electronic and thermal Energies -841.911793 Eh
Sum of electronic and thermal Enthalpies -841.910849 Eh
Sum of electronic and thermal Free Energies -841.967991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9247 0.3368 0.8458 1.2976

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7248 -74.7409 -83.6423 -6.0521 -2.5590 1.4315

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