GENERAL INFO

Title: 000243061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClN4O
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: -1179.07075803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0790 0.7006 -3.5165 9.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7974 -89.4263 -108.1615 14.6552 -3.9443 -3.0134

JOB |

Energies

Energy Value Units
SCF Done: -1179.07077167 Eh
Zero-point correction 0.209082 Eh
Thermal correction to Energy 0.225133 Eh
Thermal correction to Enthalpy 0.226077 Eh
Thermal correction to Gibbs Free Energy 0.164552 Eh
Sum of electronic and zero-point Energies -1178.861689 Eh
Sum of electronic and thermal Energies -1178.845639 Eh
Sum of electronic and thermal Enthalpies -1178.844695 Eh
Sum of electronic and thermal Free Energies -1178.906219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9905 -0.3266 3.7879 9.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8455 -88.1814 -107.5740 -11.4663 -6.7028 4.1297

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