GENERAL INFO

Title: 000035121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 1 N 5 O 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: -1155.85572630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8366 3.1493 -0.0546 3.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6378 -92.3739 -95.8962 -5.8564 2.1421 3.2901

JOB |

Energies

Energy Value Units
SCF Done: -1155.85566447 Eh
Zero-point correction 0.170431 Eh
Thermal correction to Energy 0.184225 Eh
Thermal correction to Enthalpy 0.185169 Eh
Thermal correction to Gibbs Free Energy 0.128490 Eh
Sum of electronic and zero-point Energies -1155.685234 Eh
Sum of electronic and thermal Energies -1155.671439 Eh
Sum of electronic and thermal Enthalpies -1155.670495 Eh
Sum of electronic and thermal Free Energies -1155.727174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8565 3.0706 0.6765 3.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7064 -93.7051 -94.4327 -6.2721 0.4831 3.3086

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