GENERAL INFO

Title: 000248030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7ClN4
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: -1025.31548661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5079 1.2954 -0.0117 7.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3922 -81.2592 -91.0224 -1.7501 -0.0357 -0.0782

JOB |

Energies

Energy Value Units
SCF Done: -1025.31545246 Eh
Zero-point correction 0.147084 Eh
Thermal correction to Energy 0.158697 Eh
Thermal correction to Enthalpy 0.159642 Eh
Thermal correction to Gibbs Free Energy 0.107244 Eh
Sum of electronic and zero-point Energies -1025.168369 Eh
Sum of electronic and thermal Energies -1025.156755 Eh
Sum of electronic and thermal Enthalpies -1025.155811 Eh
Sum of electronic and thermal Free Energies -1025.208208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4051 -1.7919 0.0025 7.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1437 -80.3290 -91.0223 1.1900 0.0237 0.0148

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