GENERAL INFO

Title: 000088401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 1 N 2 O 5
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: -1213.08101896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3904 3.0132 -0.1228 3.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6994 -92.3079 -91.7400 -1.0089 2.3373 0.7872

JOB |

Energies

Energy Value Units
SCF Done: -1213.08104159 Eh
Zero-point correction 0.100066 Eh
Thermal correction to Energy 0.113129 Eh
Thermal correction to Enthalpy 0.114074 Eh
Thermal correction to Gibbs Free Energy 0.058355 Eh
Sum of electronic and zero-point Energies -1212.980975 Eh
Sum of electronic and thermal Energies -1212.967912 Eh
Sum of electronic and thermal Enthalpies -1212.966968 Eh
Sum of electronic and thermal Free Energies -1213.022687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2351 -3.0796 -0.1332 3.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7517 -92.5346 -92.0905 -0.0424 -4.1763 -0.2604

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