GENERAL INFO

Title: 000253407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10ClN5O2
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: -1194.13006489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2232 -0.2057 0.0373 1.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5541 -103.1459 -100.5655 28.7833 0.6536 3.2656

JOB |

Energies

Energy Value Units
SCF Done: -1194.13012312 Eh
Zero-point correction 0.188492 Eh
Thermal correction to Energy 0.204641 Eh
Thermal correction to Enthalpy 0.205585 Eh
Thermal correction to Gibbs Free Energy 0.141960 Eh
Sum of electronic and zero-point Energies -1193.941632 Eh
Sum of electronic and thermal Energies -1193.925482 Eh
Sum of electronic and thermal Enthalpies -1193.924538 Eh
Sum of electronic and thermal Free Energies -1193.988163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2329 -0.0776 0.1154 1.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9024 -97.0538 -100.6081 -28.9659 -0.1097 0.3106

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