GENERAL INFO

Title: 000223734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClN5
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: -1274.54462377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7640 4.0093 -0.0233 5.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1830 -129.1640 -128.0451 11.1468 0.6416 0.6133

JOB |

Energies

Energy Value Units
SCF Done: -1274.54462830 Eh
Zero-point correction 0.261930 Eh
Thermal correction to Energy 0.279547 Eh
Thermal correction to Enthalpy 0.280491 Eh
Thermal correction to Gibbs Free Energy 0.214100 Eh
Sum of electronic and zero-point Energies -1274.282699 Eh
Sum of electronic and thermal Energies -1274.265081 Eh
Sum of electronic and thermal Enthalpies -1274.264137 Eh
Sum of electronic and thermal Free Energies -1274.330528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7527 -4.0199 0.0120 5.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9325 -127.2071 -128.0385 -11.2330 0.0641 0.1257

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