GENERAL INFO

Title: 000293536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7ClN6O
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: -1019.62173527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9556 -5.1503 -0.4636 5.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1372 -83.8796 -75.8667 -7.2295 1.3193 -2.7667

JOB |

Energies

Energy Value Units
SCF Done: -1019.62175717 Eh
Zero-point correction 0.135025 Eh
Thermal correction to Energy 0.146482 Eh
Thermal correction to Enthalpy 0.147427 Eh
Thermal correction to Gibbs Free Energy 0.095408 Eh
Sum of electronic and zero-point Energies -1019.486732 Eh
Sum of electronic and thermal Energies -1019.475275 Eh
Sum of electronic and thermal Enthalpies -1019.474331 Eh
Sum of electronic and thermal Free Energies -1019.526349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0464 5.5916 -0.1512 5.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8399 -85.9720 -75.5117 7.8867 -2.4251 -1.2415

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