GENERAL INFO

Title: 000035151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 Cl 2 N 3 S 2
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: -2190.96927503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7769 -4.5026 -1.1105 5.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6419 -117.7784 -115.2380 -3.6523 -5.0240 2.9282

JOB |

Energies

Energy Value Units
SCF Done: -2190.96929010 Eh
Zero-point correction 0.182363 Eh
Thermal correction to Energy 0.200743 Eh
Thermal correction to Enthalpy 0.201687 Eh
Thermal correction to Gibbs Free Energy 0.130738 Eh
Sum of electronic and zero-point Energies -2190.786927 Eh
Sum of electronic and thermal Energies -2190.768547 Eh
Sum of electronic and thermal Enthalpies -2190.767603 Eh
Sum of electronic and thermal Free Energies -2190.838552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2711 3.9875 -1.6155 5.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6317 -110.2847 -118.8733 3.7956 2.3311 2.1522

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