GENERAL INFO

Title: 000096129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -893.876125637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3605 -0.1809 0.0010 1.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5830 -80.5833 -80.8074 7.3795 0.0044 0.0281

JOB |

Energies

Energy Value Units
SCF Done: -893.876125395 Eh
Zero-point correction 0.176120 Eh
Thermal correction to Energy 0.187001 Eh
Thermal correction to Enthalpy 0.187945 Eh
Thermal correction to Gibbs Free Energy 0.139282 Eh
Sum of electronic and zero-point Energies -893.700005 Eh
Sum of electronic and thermal Energies -893.689124 Eh
Sum of electronic and thermal Enthalpies -893.688180 Eh
Sum of electronic and thermal Free Energies -893.736843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3655 0.1381 -0.0015 1.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9955 -80.1345 -80.8073 -8.0887 0.0148 0.0275

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