GENERAL INFO

Title: 000149402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 N 4 O 4
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: -1327.06464654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4763 1.9901 -0.1386 4.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5052 -115.6501 -108.4161 3.3668 0.2960 0.1630

JOB |

Energies

Energy Value Units
SCF Done: -1327.06465911 Eh
Zero-point correction 0.186413 Eh
Thermal correction to Energy 0.203350 Eh
Thermal correction to Enthalpy 0.204294 Eh
Thermal correction to Gibbs Free Energy 0.138111 Eh
Sum of electronic and zero-point Energies -1326.878246 Eh
Sum of electronic and thermal Energies -1326.861309 Eh
Sum of electronic and thermal Enthalpies -1326.860365 Eh
Sum of electronic and thermal Free Energies -1326.926548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3500 2.1981 0.1093 4.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1999 -115.7758 -108.4362 -6.9291 0.7274 -0.1510

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