GENERAL INFO

Title: 000090970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Cl 1 N 4 O 5
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: -1710.21303033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4791 -0.1129 -0.2723 0.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6594 -170.9182 -167.1447 3.2814 5.5259 -12.4445

JOB |

Energies

Energy Value Units
SCF Done: -1710.21306937 Eh
Zero-point correction 0.299148 Eh
Thermal correction to Energy 0.324858 Eh
Thermal correction to Enthalpy 0.325802 Eh
Thermal correction to Gibbs Free Energy 0.240458 Eh
Sum of electronic and zero-point Energies -1709.913921 Eh
Sum of electronic and thermal Energies -1709.888212 Eh
Sum of electronic and thermal Enthalpies -1709.887267 Eh
Sum of electronic and thermal Free Energies -1709.972612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5024 0.0956 -0.2342 0.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7656 -173.4391 -165.2867 -0.3497 -2.4385 12.2790

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