GENERAL INFO

Title: 000257291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10ClN3O4
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: -1235.11227052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0779 -2.9254 0.5757 2.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3085 -97.8938 -107.4939 -8.8582 1.6728 -1.1602

JOB |

Energies

Energy Value Units
SCF Done: -1235.11227024 Eh
Zero-point correction 0.188746 Eh
Thermal correction to Energy 0.204680 Eh
Thermal correction to Enthalpy 0.205625 Eh
Thermal correction to Gibbs Free Energy 0.144151 Eh
Sum of electronic and zero-point Energies -1234.923524 Eh
Sum of electronic and thermal Energies -1234.907590 Eh
Sum of electronic and thermal Enthalpies -1234.906646 Eh
Sum of electronic and thermal Free Energies -1234.968120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6403 2.6976 1.0983 2.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9463 -97.2704 -105.7325 -7.5939 -3.4778 4.3076

Report data Creative Commons License
This HTML file Creative Commons License