GENERAL INFO

Title: 000090983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 N 2 S 1
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: -745.213500773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9264 1.1557 -0.6607 2.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0905 -66.2242 -62.9798 -0.2510 -8.3343 -1.6107

JOB |

Energies

Energy Value Units
SCF Done: -745.213461669 Eh
Zero-point correction 0.218043 Eh
Thermal correction to Energy 0.230652 Eh
Thermal correction to Enthalpy 0.231596 Eh
Thermal correction to Gibbs Free Energy 0.178407 Eh
Sum of electronic and zero-point Energies -744.995418 Eh
Sum of electronic and thermal Energies -744.982810 Eh
Sum of electronic and thermal Enthalpies -744.981866 Eh
Sum of electronic and thermal Free Energies -745.035054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9519 1.0234 -0.7918 2.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1980 -66.5040 -62.9191 -1.6599 -8.0087 -1.5866

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