GENERAL INFO

Title: 000257404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10Cl2N4O3
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: -1598.41842713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2641 -1.9469 0.2811 3.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3923 -119.6729 -101.1974 2.8576 1.3423 -3.2693

JOB |

Energies

Energy Value Units
SCF Done: -1598.41841297 Eh
Zero-point correction 0.178527 Eh
Thermal correction to Energy 0.195244 Eh
Thermal correction to Enthalpy 0.196189 Eh
Thermal correction to Gibbs Free Energy 0.128729 Eh
Sum of electronic and zero-point Energies -1598.239886 Eh
Sum of electronic and thermal Energies -1598.223169 Eh
Sum of electronic and thermal Enthalpies -1598.222224 Eh
Sum of electronic and thermal Free Energies -1598.289684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4206 1.5610 -0.6196 3.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9690 -119.8586 -100.5088 -4.8797 -1.2002 0.5840

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