GENERAL INFO

Title: 000051095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 1 N 5 O 1
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: -1233.08718733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4330 4.3416 0.1193 5.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9875 -122.5364 -113.1262 7.3165 1.1621 1.5985

JOB |

Energies

Energy Value Units
SCF Done: -1233.08714701 Eh
Zero-point correction 0.202405 Eh
Thermal correction to Energy 0.218377 Eh
Thermal correction to Enthalpy 0.219322 Eh
Thermal correction to Gibbs Free Energy 0.155538 Eh
Sum of electronic and zero-point Energies -1232.884742 Eh
Sum of electronic and thermal Energies -1232.868770 Eh
Sum of electronic and thermal Enthalpies -1232.867825 Eh
Sum of electronic and thermal Free Energies -1232.931609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9758 -4.6680 0.0664 5.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6142 -125.3431 -113.3616 -4.0408 -1.0588 1.3267

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