GENERAL INFO

Title: 000086418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1232.04083084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2742 3.6968 0.2807 4.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0431 -106.3920 -100.3814 6.8129 2.9797 4.2673

JOB |

Energies

Energy Value Units
SCF Done: -1232.04084075 Eh
Zero-point correction 0.195447 Eh
Thermal correction to Energy 0.210933 Eh
Thermal correction to Enthalpy 0.211877 Eh
Thermal correction to Gibbs Free Energy 0.149755 Eh
Sum of electronic and zero-point Energies -1231.845394 Eh
Sum of electronic and thermal Energies -1231.829908 Eh
Sum of electronic and thermal Enthalpies -1231.828964 Eh
Sum of electronic and thermal Free Energies -1231.891085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5611 3.4202 0.8102 4.3490

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4309 -108.0988 -100.9895 8.9319 9.5170 0.6856

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