GENERAL INFO

Title: 000026232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 2 N 3 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: -1866.69641039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8166 -0.2479 -0.5984 4.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0335 -118.9942 -107.3064 4.5433 1.5292 -5.2638

JOB |

Energies

Energy Value Units
SCF Done: -1866.69645174 Eh
Zero-point correction 0.149838 Eh
Thermal correction to Energy 0.164956 Eh
Thermal correction to Enthalpy 0.165900 Eh
Thermal correction to Gibbs Free Energy 0.103421 Eh
Sum of electronic and zero-point Energies -1866.546613 Eh
Sum of electronic and thermal Energies -1866.531496 Eh
Sum of electronic and thermal Enthalpies -1866.530552 Eh
Sum of electronic and thermal Free Energies -1866.593031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8583 0.1420 0.0022 4.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8904 -121.5963 -105.2867 3.9909 0.0233 -0.0052

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