GENERAL INFO

Title: 000261127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7ClN4
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: -873.199846687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8293 3.9902 0.0598 4.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6779 -67.2129 -68.5182 -2.2426 -0.4126 0.1527

JOB |

Energies

Energy Value Units
SCF Done: -873.199869883 Eh
Zero-point correction 0.126307 Eh
Thermal correction to Energy 0.136318 Eh
Thermal correction to Enthalpy 0.137262 Eh
Thermal correction to Gibbs Free Energy 0.090273 Eh
Sum of electronic and zero-point Energies -873.073563 Eh
Sum of electronic and thermal Energies -873.063552 Eh
Sum of electronic and thermal Enthalpies -873.062607 Eh
Sum of electronic and thermal Free Energies -873.109597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4247 3.8190 -0.0053 4.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4831 -56.9042 -68.5280 -9.9605 -0.0132 0.0044

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