GENERAL INFO

Title: 000035536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 4 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: -2711.75133462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2535 4.7708 -0.5307 5.7990

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3062 -133.2338 -130.4948 -3.2200 0.4011 0.2085

JOB |

Energies

Energy Value Units
SCF Done: -2711.75125076 Eh
Zero-point correction 0.162526 Eh
Thermal correction to Energy 0.180976 Eh
Thermal correction to Enthalpy 0.181920 Eh
Thermal correction to Gibbs Free Energy 0.112240 Eh
Sum of electronic and zero-point Energies -2711.588724 Eh
Sum of electronic and thermal Energies -2711.570275 Eh
Sum of electronic and thermal Enthalpies -2711.569331 Eh
Sum of electronic and thermal Free Energies -2711.639011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7267 4.4304 -0.3292 5.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9565 -131.6691 -130.4942 -2.7444 -0.0153 0.1445

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