GENERAL INFO

Title: 000230644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13ClN4O
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: -1104.12873322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4293 3.4839 0.9227 5.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2725 -92.3399 -93.8757 0.9222 4.1768 -3.2657

JOB |

Energies

Energy Value Units
SCF Done: -1104.12878093 Eh
Zero-point correction 0.218245 Eh
Thermal correction to Energy 0.234196 Eh
Thermal correction to Enthalpy 0.235140 Eh
Thermal correction to Gibbs Free Energy 0.173899 Eh
Sum of electronic and zero-point Energies -1103.910536 Eh
Sum of electronic and thermal Energies -1103.894585 Eh
Sum of electronic and thermal Enthalpies -1103.893641 Eh
Sum of electronic and thermal Free Energies -1103.954882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3262 -3.4504 1.4106 5.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2669 -90.1082 -94.7184 0.1023 -4.1456 2.6793

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