GENERAL INFO

Title: 000269605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClN5O4
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: -1575.13770710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5932 -4.6022 -3.4171 5.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7990 -149.5726 -152.1248 10.3037 13.0269 3.9431

JOB |

Energies

Energy Value Units
SCF Done: -1575.13769996 Eh
Zero-point correction 0.278355 Eh
Thermal correction to Energy 0.300590 Eh
Thermal correction to Enthalpy 0.301534 Eh
Thermal correction to Gibbs Free Energy 0.221121 Eh
Sum of electronic and zero-point Energies -1574.859345 Eh
Sum of electronic and thermal Energies -1574.837110 Eh
Sum of electronic and thermal Enthalpies -1574.836166 Eh
Sum of electronic and thermal Free Energies -1574.916579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4225 5.5515 -1.4862 5.7625

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1315 -146.6066 -154.8677 18.1940 -9.6809 -1.5090

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