GENERAL INFO

Title: 000036235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Cl 1 N 4 O 8
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: -1434.79288418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0411 4.8330 -3.3771 6.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1368 -109.4099 -105.5435 -10.4212 -0.2552 3.2480

JOB |

Energies

Energy Value Units
SCF Done: -1434.79281425 Eh
Zero-point correction 0.124898 Eh
Thermal correction to Energy 0.141240 Eh
Thermal correction to Enthalpy 0.142184 Eh
Thermal correction to Gibbs Free Energy 0.079128 Eh
Sum of electronic and zero-point Energies -1434.667916 Eh
Sum of electronic and thermal Energies -1434.651574 Eh
Sum of electronic and thermal Enthalpies -1434.650630 Eh
Sum of electronic and thermal Free Energies -1434.713686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1327 -4.4035 -3.8478 6.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3643 -109.4327 -106.1932 -9.7646 -1.4017 -4.4065

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