GENERAL INFO

Title: 000286340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8ClN5O
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: -1003.63307721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3137 2.4136 -0.2398 2.7584

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5412 -76.7580 -77.4106 1.6642 -1.7390 2.0741

JOB |

Energies

Energy Value Units
SCF Done: -1003.63310614 Eh
Zero-point correction 0.148436 Eh
Thermal correction to Energy 0.159872 Eh
Thermal correction to Enthalpy 0.160817 Eh
Thermal correction to Gibbs Free Energy 0.108919 Eh
Sum of electronic and zero-point Energies -1003.484670 Eh
Sum of electronic and thermal Energies -1003.473234 Eh
Sum of electronic and thermal Enthalpies -1003.472289 Eh
Sum of electronic and thermal Free Energies -1003.524187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9030 -2.6063 0.0245 2.7584

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9489 -76.2347 -77.1375 -0.7255 1.8731 1.8861

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