GENERAL INFO

Title: 000035002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 2 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: -2127.39089015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7671 4.8574 -2.9538 5.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7292 -123.2513 -143.9785 14.8347 0.5595 6.1703

JOB |

Energies

Energy Value Units
SCF Done: -2127.39088513 Eh
Zero-point correction 0.188476 Eh
Thermal correction to Energy 0.207644 Eh
Thermal correction to Enthalpy 0.208588 Eh
Thermal correction to Gibbs Free Energy 0.137496 Eh
Sum of electronic and zero-point Energies -2127.202409 Eh
Sum of electronic and thermal Energies -2127.183241 Eh
Sum of electronic and thermal Enthalpies -2127.182297 Eh
Sum of electronic and thermal Free Energies -2127.253389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8348 3.3842 2.5982 5.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4746 -147.0373 -141.8418 -17.3615 3.3632 -5.0127

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