GENERAL INFO

Title: 000012869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 1 N 3 O 3
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: -1196.60862785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1224 0.8719 -0.7190 2.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2176 -89.9468 -101.3402 3.5553 1.7829 -0.5146

JOB |

Energies

Energy Value Units
SCF Done: -1196.60862859 Eh
Zero-point correction 0.162318 Eh
Thermal correction to Energy 0.178344 Eh
Thermal correction to Enthalpy 0.179288 Eh
Thermal correction to Gibbs Free Energy 0.118025 Eh
Sum of electronic and zero-point Energies -1196.446311 Eh
Sum of electronic and thermal Energies -1196.430284 Eh
Sum of electronic and thermal Enthalpies -1196.429340 Eh
Sum of electronic and thermal Free Energies -1196.490604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1173 0.6610 0.9271 2.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3954 -98.8985 -101.1754 13.8202 -0.1897 -0.0564

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