GENERAL INFO

Title: 000294777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClN5O
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: -1157.01939907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6491 -0.8153 0.2817 3.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7720 -100.7522 -99.0772 2.4380 0.3927 0.2286

JOB |

Energies

Energy Value Units
SCF Done: -1157.01936962 Eh
Zero-point correction 0.190679 Eh
Thermal correction to Energy 0.206157 Eh
Thermal correction to Enthalpy 0.207101 Eh
Thermal correction to Gibbs Free Energy 0.145205 Eh
Sum of electronic and zero-point Energies -1156.828691 Eh
Sum of electronic and thermal Energies -1156.813213 Eh
Sum of electronic and thermal Enthalpies -1156.812269 Eh
Sum of electronic and thermal Free Energies -1156.874164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4269 -1.5218 0.0221 3.7497

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3160 -101.9692 -99.0858 -0.4903 0.0566 0.1012

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