GENERAL INFO

Title: 000035001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 3 N 5 O 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: -2547.51111053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0520 1.9935 -2.7491 3.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0326 -146.9452 -148.1928 9.4268 1.0360 5.4309

JOB |

Energies

Energy Value Units
SCF Done: -2547.51106262 Eh
Zero-point correction 0.151712 Eh
Thermal correction to Energy 0.171182 Eh
Thermal correction to Enthalpy 0.172126 Eh
Thermal correction to Gibbs Free Energy 0.099416 Eh
Sum of electronic and zero-point Energies -2547.359351 Eh
Sum of electronic and thermal Energies -2547.339881 Eh
Sum of electronic and thermal Enthalpies -2547.338937 Eh
Sum of electronic and thermal Free Energies -2547.411647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4194 -1.4309 2.7339 3.3965

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9254 -157.0005 -147.0794 -3.9987 -3.7266 4.7324

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