GENERAL INFO

Title: 000280991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClN3O2
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: -1160.88505062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1595 -1.3257 -0.3431 1.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2971 -88.7657 -101.1857 7.9600 1.5436 3.5120

JOB |

Energies

Energy Value Units
SCF Done: -1160.88502568 Eh
Zero-point correction 0.192275 Eh
Thermal correction to Energy 0.207170 Eh
Thermal correction to Enthalpy 0.208114 Eh
Thermal correction to Gibbs Free Energy 0.147844 Eh
Sum of electronic and zero-point Energies -1160.692751 Eh
Sum of electronic and thermal Energies -1160.677856 Eh
Sum of electronic and thermal Enthalpies -1160.676912 Eh
Sum of electronic and thermal Free Energies -1160.737181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2540 -1.3548 -0.0095 1.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2374 -89.2664 -102.0899 9.2800 -0.0763 0.0319

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