GENERAL INFO

Title: 000293310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClN4O
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: -1142.17676928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5897 0.0826 1.8931 11.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9560 -98.6309 -100.1984 16.3656 15.4575 -0.1558

JOB |

Energies

Energy Value Units
SCF Done: -1142.17676753 Eh
Zero-point correction 0.226421 Eh
Thermal correction to Energy 0.241789 Eh
Thermal correction to Enthalpy 0.242733 Eh
Thermal correction to Gibbs Free Energy 0.180126 Eh
Sum of electronic and zero-point Energies -1141.950347 Eh
Sum of electronic and thermal Energies -1141.934978 Eh
Sum of electronic and thermal Enthalpies -1141.934034 Eh
Sum of electronic and thermal Free Energies -1141.996641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5944 -0.7216 -1.7219 11.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1106 -96.7169 -99.8025 -12.8452 16.5494 -0.9373

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