GENERAL INFO

Title: 000243929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClN5
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: -1159.22946281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7514 1.2620 -1.0775 2.4127

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7194 -98.4681 -103.6703 -2.3588 5.0007 5.6071

JOB |

Energies

Energy Value Units
SCF Done: -1159.22949988 Eh
Zero-point correction 0.223021 Eh
Thermal correction to Energy 0.238472 Eh
Thermal correction to Enthalpy 0.239417 Eh
Thermal correction to Gibbs Free Energy 0.177955 Eh
Sum of electronic and zero-point Energies -1159.006479 Eh
Sum of electronic and thermal Energies -1158.991027 Eh
Sum of electronic and thermal Enthalpies -1158.990083 Eh
Sum of electronic and thermal Free Energies -1159.051545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7496 -1.5424 -0.6170 2.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7251 -101.4114 -99.7136 -3.0000 -4.7088 -5.6611

Report data Creative Commons License
This HTML file Creative Commons License