GENERAL INFO

Title: 000244527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9ClN4O
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: -987.574271401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6778 4.2504 5.1493 6.7112

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8521 -75.8042 -75.7430 6.8118 2.8763 4.2116

JOB |

Energies

Energy Value Units
SCF Done: -987.574225093 Eh
Zero-point correction 0.159226 Eh
Thermal correction to Energy 0.170828 Eh
Thermal correction to Enthalpy 0.171772 Eh
Thermal correction to Gibbs Free Energy 0.121137 Eh
Sum of electronic and zero-point Energies -987.414999 Eh
Sum of electronic and thermal Energies -987.403397 Eh
Sum of electronic and thermal Enthalpies -987.402453 Eh
Sum of electronic and thermal Free Energies -987.453088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0640 6.6686 -0.7504 6.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0053 -70.0160 -79.1020 -5.1703 0.4126 -0.0229

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