GENERAL INFO

Title: 000148361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 1 N 4 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: -1405.36045708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2833 6.1613 -0.3100 6.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5125 -143.1417 -133.4218 -1.1505 -2.7576 0.4234

JOB |

Energies

Energy Value Units
SCF Done: -1405.36048443 Eh
Zero-point correction 0.226915 Eh
Thermal correction to Energy 0.245698 Eh
Thermal correction to Enthalpy 0.246642 Eh
Thermal correction to Gibbs Free Energy 0.177823 Eh
Sum of electronic and zero-point Energies -1405.133570 Eh
Sum of electronic and thermal Energies -1405.114786 Eh
Sum of electronic and thermal Enthalpies -1405.113842 Eh
Sum of electronic and thermal Free Energies -1405.182661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1240 -6.0725 0.0087 6.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9620 -145.2609 -133.4650 -8.3361 2.2806 -0.4518

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