GENERAL INFO

Title: 000247034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10Cl2N4O2
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: -1637.43283676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6546 0.0423 -0.2975 3.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7498 -126.0947 -115.1681 1.7009 11.3503 -0.2048

JOB |

Energies

Energy Value Units
SCF Done: -1637.43286272 Eh
Zero-point correction 0.191687 Eh
Thermal correction to Energy 0.209149 Eh
Thermal correction to Enthalpy 0.210093 Eh
Thermal correction to Gibbs Free Energy 0.143085 Eh
Sum of electronic and zero-point Energies -1637.241175 Eh
Sum of electronic and thermal Energies -1637.223714 Eh
Sum of electronic and thermal Enthalpies -1637.222770 Eh
Sum of electronic and thermal Free Energies -1637.289778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6327 0.0824 -0.4918 3.6668

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5103 -126.0155 -114.1177 0.2403 -8.8283 0.0789

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