GENERAL INFO

Title: 000276668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClN3O3
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: -1197.90544474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3319 -0.4559 -0.2548 4.3633

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6217 -109.6807 -100.4904 5.3534 1.8867 0.4093

JOB |

Energies

Energy Value Units
SCF Done: -1197.90539912 Eh
Zero-point correction 0.188549 Eh
Thermal correction to Energy 0.204107 Eh
Thermal correction to Enthalpy 0.205051 Eh
Thermal correction to Gibbs Free Energy 0.142704 Eh
Sum of electronic and zero-point Energies -1197.716851 Eh
Sum of electronic and thermal Energies -1197.701292 Eh
Sum of electronic and thermal Enthalpies -1197.700348 Eh
Sum of electronic and thermal Free Energies -1197.762696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2918 -0.7278 0.3013 4.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1140 -109.0339 -100.4851 -6.3984 1.8181 -0.7540

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