GENERAL INFO

Title: 000184525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Cl 1 N 4 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: -1326.02445219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6813 2.2108 1.1041 8.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6184 -108.4397 -106.3568 0.3126 1.0630 3.1018

JOB |

Energies

Energy Value Units
SCF Done: -1326.02446665 Eh
Zero-point correction 0.177758 Eh
Thermal correction to Energy 0.194707 Eh
Thermal correction to Enthalpy 0.195651 Eh
Thermal correction to Gibbs Free Energy 0.130491 Eh
Sum of electronic and zero-point Energies -1325.846709 Eh
Sum of electronic and thermal Energies -1325.829760 Eh
Sum of electronic and thermal Enthalpies -1325.828816 Eh
Sum of electronic and thermal Free Energies -1325.893976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6139 2.3760 -1.2197 8.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4789 -108.0243 -106.6739 -1.2279 2.2383 -3.1151

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