GENERAL INFO

Title: 000283336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9ClN6O6
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: -1396.24967181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7547 -3.0838 4.6852 6.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0330 -109.6279 -107.9007 3.8402 3.7767 1.7760

JOB |

Energies

Energy Value Units
SCF Done: -1396.24960307 Eh
Zero-point correction 0.173500 Eh
Thermal correction to Energy 0.191625 Eh
Thermal correction to Enthalpy 0.192569 Eh
Thermal correction to Gibbs Free Energy 0.122768 Eh
Sum of electronic and zero-point Energies -1396.076103 Eh
Sum of electronic and thermal Energies -1396.057978 Eh
Sum of electronic and thermal Enthalpies -1396.057034 Eh
Sum of electronic and thermal Free Energies -1396.126835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4621 -2.8912 -4.1579 6.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8775 -109.1125 -108.7546 -1.2892 5.4873 -1.8791

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