GENERAL INFO

Title: 000227368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13ClN4
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: -1028.99142401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9690 -3.1131 -1.1638 5.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7393 -83.0342 -91.5522 3.3509 2.0520 2.4325

JOB |

Energies

Energy Value Units
SCF Done: -1028.99136252 Eh
Zero-point correction 0.218050 Eh
Thermal correction to Energy 0.231454 Eh
Thermal correction to Enthalpy 0.232398 Eh
Thermal correction to Gibbs Free Energy 0.176286 Eh
Sum of electronic and zero-point Energies -1028.773313 Eh
Sum of electronic and thermal Energies -1028.759909 Eh
Sum of electronic and thermal Enthalpies -1028.758965 Eh
Sum of electronic and thermal Free Energies -1028.815076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7234 -3.5346 -0.9654 5.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0051 -84.7118 -91.3346 4.6252 1.3384 2.4208

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