GENERAL INFO

Title: 000268241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClN5O2S
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: -1744.13617404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7106 3.1701 0.3534 3.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4374 -126.7981 -133.7484 3.2838 24.5686 6.2388

JOB |

Energies

Energy Value Units
SCF Done: -1744.13618136 Eh
Zero-point correction 0.212179 Eh
Thermal correction to Energy 0.231325 Eh
Thermal correction to Enthalpy 0.232269 Eh
Thermal correction to Gibbs Free Energy 0.160792 Eh
Sum of electronic and zero-point Energies -1743.924002 Eh
Sum of electronic and thermal Energies -1743.904856 Eh
Sum of electronic and thermal Enthalpies -1743.903912 Eh
Sum of electronic and thermal Free Energies -1743.975389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7189 3.1589 -0.4306 3.2681

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8152 -123.1067 -136.1126 8.9406 22.6664 4.2126

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