GENERAL INFO

Title: 000126430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65451
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: -1346.54589426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8776 -3.2678 2.6933 5.1198

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3124 -117.8579 -113.7995 -1.7480 -15.3818 4.8092

JOB |

Energies

Energy Value Units
SCF Done: -1346.54584485 Eh
Zero-point correction 0.230987 Eh
Thermal correction to Energy 0.248047 Eh
Thermal correction to Enthalpy 0.248991 Eh
Thermal correction to Gibbs Free Energy 0.184479 Eh
Sum of electronic and zero-point Energies -1346.314858 Eh
Sum of electronic and thermal Energies -1346.297798 Eh
Sum of electronic and thermal Enthalpies -1346.296854 Eh
Sum of electronic and thermal Free Energies -1346.361366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9981 -3.9140 1.3788 5.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6726 -119.4145 -110.4132 2.4524 -14.5829 1.6489

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