GENERAL INFO

Title: 000259123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClN3O3
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: -1237.14426498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0054 0.2288 0.2728 5.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5729 -114.8452 -106.5870 3.2811 2.0878 0.1530

JOB |

Energies

Energy Value Units
SCF Done: -1237.14423548 Eh
Zero-point correction 0.216459 Eh
Thermal correction to Energy 0.233496 Eh
Thermal correction to Enthalpy 0.234440 Eh
Thermal correction to Gibbs Free Energy 0.168678 Eh
Sum of electronic and zero-point Energies -1236.927776 Eh
Sum of electronic and thermal Energies -1236.910740 Eh
Sum of electronic and thermal Enthalpies -1236.909795 Eh
Sum of electronic and thermal Free Energies -1236.975558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9871 -0.4404 0.3436 5.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4209 -114.5989 -106.5547 3.8194 -2.1302 -0.2818

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