GENERAL INFO

Title: 000280289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9NOS
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: -761.503719755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3631 2.8762 0.2922 4.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1549 -55.1501 -62.4758 7.8772 0.7008 -2.1264

JOB |

Energies

Energy Value Units
SCF Done: -761.503723523 Eh
Zero-point correction 0.141429 Eh
Thermal correction to Energy 0.150802 Eh
Thermal correction to Enthalpy 0.151746 Eh
Thermal correction to Gibbs Free Energy 0.106284 Eh
Sum of electronic and zero-point Energies -761.362295 Eh
Sum of electronic and thermal Energies -761.352922 Eh
Sum of electronic and thermal Enthalpies -761.351977 Eh
Sum of electronic and thermal Free Energies -761.397439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7439 2.3411 0.4108 4.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9649 -52.9043 -62.6714 5.6852 1.2314 -0.2503

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