GENERAL INFO

Title: 000100178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -1234.03120980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4656 1.2135 -0.8024 2.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9028 -106.5315 -92.5749 5.0159 -8.0985 -6.1927

JOB |

Energies

Energy Value Units
SCF Done: -1234.03115457 Eh
Zero-point correction 0.178549 Eh
Thermal correction to Energy 0.195099 Eh
Thermal correction to Enthalpy 0.196044 Eh
Thermal correction to Gibbs Free Energy 0.131127 Eh
Sum of electronic and zero-point Energies -1233.852606 Eh
Sum of electronic and thermal Energies -1233.836055 Eh
Sum of electronic and thermal Enthalpies -1233.835111 Eh
Sum of electronic and thermal Free Energies -1233.900028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3951 -0.9045 -1.2815 2.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6163 -108.7305 -90.0620 1.7330 9.7292 -0.8701

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