GENERAL INFO

Title: 000282312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClN5O
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: -1155.82303802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3431 -7.0386 -0.0022 7.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2362 -84.4354 -103.4516 6.2209 0.0000 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -1155.82301048 Eh
Zero-point correction 0.170059 Eh
Thermal correction to Energy 0.183334 Eh
Thermal correction to Enthalpy 0.184278 Eh
Thermal correction to Gibbs Free Energy 0.127669 Eh
Sum of electronic and zero-point Energies -1155.652952 Eh
Sum of electronic and thermal Energies -1155.639676 Eh
Sum of electronic and thermal Enthalpies -1155.638732 Eh
Sum of electronic and thermal Free Energies -1155.695342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5156 7.0281 0.0022 7.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4607 -84.5642 -103.4513 -10.2324 -0.0012 0.0072

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