GENERAL INFO

Title: 000004810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 1 N 5 O 1
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: -1158.19364105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3327 2.5184 2.3151 4.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0398 -97.3288 -99.2622 -6.2596 4.6729 -1.4738

JOB |

Energies

Energy Value Units
SCF Done: -1158.19365429 Eh
Zero-point correction 0.212651 Eh
Thermal correction to Energy 0.228052 Eh
Thermal correction to Enthalpy 0.228996 Eh
Thermal correction to Gibbs Free Energy 0.168720 Eh
Sum of electronic and zero-point Energies -1157.981003 Eh
Sum of electronic and thermal Energies -1157.965603 Eh
Sum of electronic and thermal Enthalpies -1157.964658 Eh
Sum of electronic and thermal Free Energies -1158.024934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4025 -2.4172 -2.3214 4.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0235 -96.1213 -99.7123 5.8312 -4.3563 -1.3370

Report data Creative Commons License
This HTML file Creative Commons License