GENERAL INFO

Title: 000223730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClN5O
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: -1310.43244384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2898 5.1429 2.9943 5.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3742 -123.1251 -125.6865 23.3624 15.6261 2.1209

JOB |

Energies

Energy Value Units
SCF Done: -1310.43248010 Eh
Zero-point correction 0.238902 Eh
Thermal correction to Energy 0.255662 Eh
Thermal correction to Enthalpy 0.256606 Eh
Thermal correction to Gibbs Free Energy 0.192927 Eh
Sum of electronic and zero-point Energies -1310.193578 Eh
Sum of electronic and thermal Energies -1310.176818 Eh
Sum of electronic and thermal Enthalpies -1310.175874 Eh
Sum of electronic and thermal Free Energies -1310.239553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8643 -5.8633 -0.6131 5.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1549 -114.5759 -127.1565 -25.9470 -3.9167 -0.0206

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