GENERAL INFO

Title: 000013463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 5 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: -1346.56509681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0441 -0.8610 -2.6385 4.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0007 -116.7412 -115.9732 13.7736 -2.8358 -6.6565

JOB |

Energies

Energy Value Units
SCF Done: -1346.56509348 Eh
Zero-point correction 0.230451 Eh
Thermal correction to Energy 0.247405 Eh
Thermal correction to Enthalpy 0.248349 Eh
Thermal correction to Gibbs Free Energy 0.184279 Eh
Sum of electronic and zero-point Energies -1346.334643 Eh
Sum of electronic and thermal Energies -1346.317688 Eh
Sum of electronic and thermal Enthalpies -1346.316744 Eh
Sum of electronic and thermal Free Energies -1346.380814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0900 -0.7477 2.6191 4.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7059 -115.8858 -115.9535 -14.7867 -1.3659 6.8706

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