GENERAL INFO

Title: 000088673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 N 3 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: -1268.36694665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7787 3.3904 -0.0384 5.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3109 -121.9259 -95.2140 -14.2175 0.1787 -0.0228

JOB |

Energies

Energy Value Units
SCF Done: -1268.36696083 Eh
Zero-point correction 0.117029 Eh
Thermal correction to Energy 0.128720 Eh
Thermal correction to Enthalpy 0.129664 Eh
Thermal correction to Gibbs Free Energy 0.078301 Eh
Sum of electronic and zero-point Energies -1268.249932 Eh
Sum of electronic and thermal Energies -1268.238241 Eh
Sum of electronic and thermal Enthalpies -1268.237296 Eh
Sum of electronic and thermal Free Energies -1268.288660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6619 3.5160 0.0409 5.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7274 -121.1084 -95.2140 15.7142 0.1907 0.0276

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