GENERAL INFO

Title: 000002007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Cl 1 N 2 O 3
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: -989.178990973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6198 2.7980 -0.3733 4.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2050 -69.4079 -73.7925 -5.5123 -0.1787 -4.3124

JOB |

Energies

Energy Value Units
SCF Done: -989.178996544 Eh
Zero-point correction 0.126691 Eh
Thermal correction to Energy 0.137975 Eh
Thermal correction to Enthalpy 0.138920 Eh
Thermal correction to Gibbs Free Energy 0.087677 Eh
Sum of electronic and zero-point Energies -989.052305 Eh
Sum of electronic and thermal Energies -989.041021 Eh
Sum of electronic and thermal Enthalpies -989.040077 Eh
Sum of electronic and thermal Free Energies -989.091320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4007 2.3140 -2.0380 4.5905

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9108 -65.9345 -77.6802 3.6248 -0.3173 0.9675

Report data Creative Commons License
This HTML file Creative Commons License