GENERAL INFO

Title: 000072201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 1 N 5 O 2
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: -1270.19710268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8469 -2.2065 1.1866 4.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2885 -113.7732 -107.2800 25.3885 -4.1542 3.3946

JOB |

Energies

Energy Value Units
SCF Done: -1270.19712886 Eh
Zero-point correction 0.202106 Eh
Thermal correction to Energy 0.217937 Eh
Thermal correction to Enthalpy 0.218881 Eh
Thermal correction to Gibbs Free Energy 0.157100 Eh
Sum of electronic and zero-point Energies -1269.995022 Eh
Sum of electronic and thermal Energies -1269.979192 Eh
Sum of electronic and thermal Enthalpies -1269.978248 Eh
Sum of electronic and thermal Free Energies -1270.040029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0308 1.9881 0.9384 4.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0872 -109.6434 -106.6184 25.3957 2.2267 -1.8780

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