GENERAL INFO

Title: 000179763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Cl 1 N 4
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: -950.461576515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2620 0.5447 1.5626 7.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4288 -77.3569 -72.1650 0.5662 -2.6954 -3.0161

JOB |

Energies

Energy Value Units
SCF Done: -950.461545044 Eh
Zero-point correction 0.160357 Eh
Thermal correction to Energy 0.172127 Eh
Thermal correction to Enthalpy 0.173072 Eh
Thermal correction to Gibbs Free Energy 0.121793 Eh
Sum of electronic and zero-point Energies -950.301188 Eh
Sum of electronic and thermal Energies -950.289418 Eh
Sum of electronic and thermal Enthalpies -950.288473 Eh
Sum of electronic and thermal Free Energies -950.339752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3001 -1.1713 0.9018 7.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3225 -71.1804 -78.6988 2.1963 -0.2800 0.8729

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