GENERAL INFO

Title: 000142927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76006
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: -858.173384485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1998 0.0000 -0.0019 0.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8150 -65.0241 -84.1016 0.0117 -0.1406 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -858.173384748 Eh
Zero-point correction 0.211610 Eh
Thermal correction to Energy 0.225230 Eh
Thermal correction to Enthalpy 0.226174 Eh
Thermal correction to Gibbs Free Energy 0.170620 Eh
Sum of electronic and zero-point Energies -857.961775 Eh
Sum of electronic and thermal Energies -857.948155 Eh
Sum of electronic and thermal Enthalpies -857.947211 Eh
Sum of electronic and thermal Free Energies -858.002765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.1998 0.0036 0.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0240 -71.8978 -84.1020 0.0006 0.0001 -0.0018

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