GENERAL INFO

Title: 000043280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 N 2 O 4
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: -1217.75429024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7956 0.8999 2.1148 7.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1962 -97.9118 -99.4771 9.2197 -8.8530 1.6060

JOB |

Energies

Energy Value Units
SCF Done: -1217.75428381 Eh
Zero-point correction 0.177631 Eh
Thermal correction to Energy 0.192679 Eh
Thermal correction to Enthalpy 0.193623 Eh
Thermal correction to Gibbs Free Energy 0.131700 Eh
Sum of electronic and zero-point Energies -1217.576652 Eh
Sum of electronic and thermal Energies -1217.561605 Eh
Sum of electronic and thermal Enthalpies -1217.560661 Eh
Sum of electronic and thermal Free Energies -1217.622584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7671 -0.4803 -2.3329 7.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6539 -97.5374 -98.6298 -9.6066 6.6174 1.0623

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