GENERAL INFO

Title: 000113862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1592.48070500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2719 -1.0504 -0.8272 4.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1103 -150.0803 -142.6150 -19.0183 -3.0129 4.1100

JOB |

Energies

Energy Value Units
SCF Done: -1592.48070374 Eh
Zero-point correction 0.218139 Eh
Thermal correction to Energy 0.238634 Eh
Thermal correction to Enthalpy 0.239578 Eh
Thermal correction to Gibbs Free Energy 0.165543 Eh
Sum of electronic and zero-point Energies -1592.262565 Eh
Sum of electronic and thermal Energies -1592.242070 Eh
Sum of electronic and thermal Enthalpies -1592.241126 Eh
Sum of electronic and thermal Free Energies -1592.315161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2290 1.2235 0.8101 4.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2021 -148.1556 -142.9858 18.0605 1.3436 4.8708

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