GENERAL INFO

Title: 000101508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -1294.16156154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5252 -0.7278 3.1043 4.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3597 -118.5093 -104.1693 -1.1853 -5.4129 -2.8085

JOB |

Energies

Energy Value Units
SCF Done: -1294.16149963 Eh
Zero-point correction 0.205245 Eh
Thermal correction to Energy 0.221404 Eh
Thermal correction to Enthalpy 0.222348 Eh
Thermal correction to Gibbs Free Energy 0.160159 Eh
Sum of electronic and zero-point Energies -1293.956255 Eh
Sum of electronic and thermal Energies -1293.940096 Eh
Sum of electronic and thermal Enthalpies -1293.939151 Eh
Sum of electronic and thermal Free Energies -1294.001341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4998 -0.2970 3.1944 4.0671

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6595 -118.5547 -103.7714 -0.8712 -3.8224 -1.2350

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