GENERAL INFO

Title: 000274242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClN3O2
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: -1162.01554481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2910 7.0541 5.0857 8.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3162 -103.5193 -99.7936 0.9001 -16.9273 -3.1742

JOB |

Energies

Energy Value Units
SCF Done: -1162.01552077 Eh
Zero-point correction 0.211153 Eh
Thermal correction to Energy 0.227807 Eh
Thermal correction to Enthalpy 0.228751 Eh
Thermal correction to Gibbs Free Energy 0.163976 Eh
Sum of electronic and zero-point Energies -1161.804368 Eh
Sum of electronic and thermal Energies -1161.787714 Eh
Sum of electronic and thermal Enthalpies -1161.786770 Eh
Sum of electronic and thermal Free Energies -1161.851545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9488 7.2856 -4.6616 8.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8245 -96.4910 -96.9625 1.9341 -17.6508 -3.0472

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