GENERAL INFO

Title: 000250270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10ClN5
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: -967.663150267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9028 -2.7441 0.5690 4.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5412 -70.4588 -76.8227 -0.9159 3.7644 -1.2172

JOB |

Energies

Energy Value Units
SCF Done: -967.663135737 Eh
Zero-point correction 0.169266 Eh
Thermal correction to Energy 0.181794 Eh
Thermal correction to Enthalpy 0.182738 Eh
Thermal correction to Gibbs Free Energy 0.130160 Eh
Sum of electronic and zero-point Energies -967.493870 Eh
Sum of electronic and thermal Energies -967.481342 Eh
Sum of electronic and thermal Enthalpies -967.480398 Eh
Sum of electronic and thermal Free Energies -967.532976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4290 -3.0344 -1.0832 4.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5704 -73.3710 -74.9256 2.9457 2.8575 1.9975

Report data Creative Commons License
This HTML file Creative Commons License