GENERAL INFO

Title: 000256415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10ClN3O2
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: -970.618023287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5403 -3.7913 -3.9777 5.5216

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1247 -75.4491 -73.0526 -14.5304 -3.8163 3.3203

JOB |

Energies

Energy Value Units
SCF Done: -970.617962530 Eh
Zero-point correction 0.162831 Eh
Thermal correction to Energy 0.175735 Eh
Thermal correction to Enthalpy 0.176679 Eh
Thermal correction to Gibbs Free Energy 0.120434 Eh
Sum of electronic and zero-point Energies -970.455131 Eh
Sum of electronic and thermal Energies -970.442228 Eh
Sum of electronic and thermal Enthalpies -970.441283 Eh
Sum of electronic and thermal Free Energies -970.497529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5639 -2.5852 -4.8464 5.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4003 -76.9965 -72.0335 -14.6781 -9.2920 1.0300

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