GENERAL INFO

Title: 000123191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -855.862617668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8663 -0.0003 0.0002 3.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7775 -62.0213 -82.4026 -0.0017 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -855.862617666 Eh
Zero-point correction 0.173669 Eh
Thermal correction to Energy 0.184503 Eh
Thermal correction to Enthalpy 0.185447 Eh
Thermal correction to Gibbs Free Energy 0.137247 Eh
Sum of electronic and zero-point Energies -855.688948 Eh
Sum of electronic and thermal Energies -855.678115 Eh
Sum of electronic and thermal Enthalpies -855.677171 Eh
Sum of electronic and thermal Free Energies -855.725370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8663 0.0000 0.0001 3.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1838 -62.0213 -82.4026 0.0001 -0.0001 0.0001

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