GENERAL INFO

Title: 000253795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClN3O2
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: -1274.91853568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8608 -5.3646 0.0011 7.9453

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7822 -101.4989 -121.1591 5.2644 -0.0102 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -1274.91854538 Eh
Zero-point correction 0.207333 Eh
Thermal correction to Energy 0.223601 Eh
Thermal correction to Enthalpy 0.224545 Eh
Thermal correction to Gibbs Free Energy 0.160887 Eh
Sum of electronic and zero-point Energies -1274.711213 Eh
Sum of electronic and thermal Energies -1274.694944 Eh
Sum of electronic and thermal Enthalpies -1274.694000 Eh
Sum of electronic and thermal Free Energies -1274.757658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6674 5.5685 -0.0011 7.9453

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8825 -100.8586 -121.1591 -9.4853 0.0104 0.0041

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