GENERAL INFO

Title: 000227483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10ClN5O
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: -1118.95457041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1619 -3.2102 0.9460 5.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6259 -106.7112 -94.3469 2.0904 -6.1855 -3.2697

JOB |

Energies

Energy Value Units
SCF Done: -1118.95461440 Eh
Zero-point correction 0.186589 Eh
Thermal correction to Energy 0.200844 Eh
Thermal correction to Enthalpy 0.201788 Eh
Thermal correction to Gibbs Free Energy 0.143994 Eh
Sum of electronic and zero-point Energies -1118.768025 Eh
Sum of electronic and thermal Energies -1118.753771 Eh
Sum of electronic and thermal Enthalpies -1118.752827 Eh
Sum of electronic and thermal Free Energies -1118.810620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4240 -2.7320 1.2164 5.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0723 -105.8295 -93.9976 -1.2473 -6.2251 -1.7439

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