GENERAL INFO

Title: 000207284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NS
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: -725.610107944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1755 0.5777 0.8316 1.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5084 -61.0881 -63.8252 2.3684 0.9408 2.1486

JOB |

Energies

Energy Value Units
SCF Done: -725.610101407 Eh
Zero-point correction 0.164398 Eh
Thermal correction to Energy 0.174198 Eh
Thermal correction to Enthalpy 0.175142 Eh
Thermal correction to Gibbs Free Energy 0.128456 Eh
Sum of electronic and zero-point Energies -725.445703 Eh
Sum of electronic and thermal Energies -725.435903 Eh
Sum of electronic and thermal Enthalpies -725.434959 Eh
Sum of electronic and thermal Free Energies -725.481646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1863 -0.9296 -0.3968 1.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2899 -62.9783 -62.1504 1.6768 2.1576 2.4692

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