GENERAL INFO

Title: 000206245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NS
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: -687.559916640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8082 0.2631 -0.0537 0.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5885 -61.7744 -57.0469 3.5058 -0.4499 0.4213

JOB |

Energies

Energy Value Units
SCF Done: -687.559887531 Eh
Zero-point correction 0.159328 Eh
Thermal correction to Energy 0.167044 Eh
Thermal correction to Enthalpy 0.167988 Eh
Thermal correction to Gibbs Free Energy 0.127005 Eh
Sum of electronic and zero-point Energies -687.400559 Eh
Sum of electronic and thermal Energies -687.392843 Eh
Sum of electronic and thermal Enthalpies -687.391899 Eh
Sum of electronic and thermal Free Energies -687.432882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7808 0.3384 0.0338 0.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5170 -60.9273 -57.0149 -4.8648 -0.1553 -0.0856

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