GENERAL INFO

Title: 000211389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClN3S
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: -1408.54888640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8562 -2.1014 1.2600 3.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8895 -99.7137 -96.1907 11.7930 -8.9069 5.5384

JOB |

Energies

Energy Value Units
SCF Done: -1408.54887285 Eh
Zero-point correction 0.184897 Eh
Thermal correction to Energy 0.199211 Eh
Thermal correction to Enthalpy 0.200155 Eh
Thermal correction to Gibbs Free Energy 0.142380 Eh
Sum of electronic and zero-point Energies -1408.363976 Eh
Sum of electronic and thermal Energies -1408.349662 Eh
Sum of electronic and thermal Enthalpies -1408.348718 Eh
Sum of electronic and thermal Free Energies -1408.406493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3755 -1.5463 -2.4758 3.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0078 -93.7968 -96.8497 8.0451 11.7495 -2.8290

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