GENERAL INFO

Title: 000249897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10ClN5O2
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: -1156.04970483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7116 -3.1353 -2.7276 4.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4027 -88.3996 -97.0128 15.2811 3.7533 2.8238

JOB |

Energies

Energy Value Units
SCF Done: -1156.04971091 Eh
Zero-point correction 0.184304 Eh
Thermal correction to Energy 0.199621 Eh
Thermal correction to Enthalpy 0.200565 Eh
Thermal correction to Gibbs Free Energy 0.139822 Eh
Sum of electronic and zero-point Energies -1155.865407 Eh
Sum of electronic and thermal Energies -1155.850090 Eh
Sum of electronic and thermal Enthalpies -1155.849146 Eh
Sum of electronic and thermal Free Energies -1155.909889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0289 -3.6993 -1.5483 4.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6912 -86.1616 -97.7083 15.4647 -0.3075 1.4238

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