GENERAL INFO

Title: 000239276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6ClN3OS
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: -1329.09309245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0898 5.0528 0.3200 5.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8937 -71.0980 -84.6321 0.4370 -0.5271 1.1576

JOB |

Energies

Energy Value Units
SCF Done: -1329.09311488 Eh
Zero-point correction 0.119800 Eh
Thermal correction to Energy 0.131768 Eh
Thermal correction to Enthalpy 0.132712 Eh
Thermal correction to Gibbs Free Energy 0.080559 Eh
Sum of electronic and zero-point Energies -1328.973315 Eh
Sum of electronic and thermal Energies -1328.961347 Eh
Sum of electronic and thermal Enthalpies -1328.960403 Eh
Sum of electronic and thermal Free Energies -1329.012556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8328 1.5102 -0.0039 5.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9183 -93.6063 -84.6984 -9.0638 -0.0148 -0.0248

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