GENERAL INFO

Title: 000001546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 5 O 3
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: -1346.56324845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6303 -3.9676 -3.8441 6.6105

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3366 -120.7470 -122.2186 7.0345 -13.1471 -8.7915

JOB |

Energies

Energy Value Units
SCF Done: -1346.56313661 Eh
Zero-point correction 0.229837 Eh
Thermal correction to Energy 0.246981 Eh
Thermal correction to Enthalpy 0.247925 Eh
Thermal correction to Gibbs Free Energy 0.183416 Eh
Sum of electronic and zero-point Energies -1346.333300 Eh
Sum of electronic and thermal Energies -1346.316156 Eh
Sum of electronic and thermal Enthalpies -1346.315212 Eh
Sum of electronic and thermal Free Energies -1346.379721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4322 -4.5797 1.7537 6.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5647 -124.1471 -117.7696 -3.9366 -13.1259 7.8026

Report data Creative Commons License
This HTML file Creative Commons License