GENERAL INFO

Title: 000050855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -858.163053858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1093 -2.7657 0.6561 2.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8335 -74.2767 -83.0337 -6.6349 -3.9344 4.8243

JOB |

Energies

Energy Value Units
SCF Done: -858.163040841 Eh
Zero-point correction 0.215105 Eh
Thermal correction to Energy 0.228553 Eh
Thermal correction to Enthalpy 0.229497 Eh
Thermal correction to Gibbs Free Energy 0.172376 Eh
Sum of electronic and zero-point Energies -857.947936 Eh
Sum of electronic and thermal Energies -857.934488 Eh
Sum of electronic and thermal Enthalpies -857.933544 Eh
Sum of electronic and thermal Free Energies -857.990664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0999 2.7875 0.5578 2.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8883 -74.2769 -82.6140 -5.8773 4.2238 -4.8461

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