GENERAL INFO

Title: 000227472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8ClN5
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: -1004.54367813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8939 3.4639 0.9551 7.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4081 -91.8986 -83.9957 -1.0319 -0.2283 -1.5175

JOB |

Energies

Energy Value Units
SCF Done: -1004.54369618 Eh
Zero-point correction 0.153986 Eh
Thermal correction to Energy 0.165731 Eh
Thermal correction to Enthalpy 0.166675 Eh
Thermal correction to Gibbs Free Energy 0.115667 Eh
Sum of electronic and zero-point Energies -1004.389710 Eh
Sum of electronic and thermal Energies -1004.377965 Eh
Sum of electronic and thermal Enthalpies -1004.377021 Eh
Sum of electronic and thermal Free Energies -1004.428029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6797 3.9768 0.0033 7.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3020 -79.9783 -83.6903 -9.4090 0.0357 0.0149

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