GENERAL INFO

Title: 000054561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -1270.83585099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7904 -1.4575 -0.6329 4.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9228 -109.6358 -107.0115 -7.0521 0.1407 1.6284

JOB |

Energies

Energy Value Units
SCF Done: -1270.83585397 Eh
Zero-point correction 0.160399 Eh
Thermal correction to Energy 0.176731 Eh
Thermal correction to Enthalpy 0.177675 Eh
Thermal correction to Gibbs Free Energy 0.112298 Eh
Sum of electronic and zero-point Energies -1270.675455 Eh
Sum of electronic and thermal Energies -1270.659123 Eh
Sum of electronic and thermal Enthalpies -1270.658179 Eh
Sum of electronic and thermal Free Energies -1270.723556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6333 -1.8564 -0.4944 4.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2458 -108.1499 -107.6346 -9.3563 0.8792 1.8344

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