GENERAL INFO

Title: 000035248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Cl 1 N 6
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: -942.059329863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2067 -4.8946 0.0023 5.0412

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3833 -68.5913 -70.2127 3.9112 0.0051 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -942.059345876 Eh
Zero-point correction 0.083962 Eh
Thermal correction to Energy 0.093545 Eh
Thermal correction to Enthalpy 0.094489 Eh
Thermal correction to Gibbs Free Energy 0.048217 Eh
Sum of electronic and zero-point Energies -941.975384 Eh
Sum of electronic and thermal Energies -941.965801 Eh
Sum of electronic and thermal Enthalpies -941.964857 Eh
Sum of electronic and thermal Free Energies -942.011129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3234 -5.0312 0.0004 5.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1500 -64.3503 -70.2132 -3.9988 0.0086 -0.0056

Report data Creative Commons License
This HTML file Creative Commons License