GENERAL INFO

Title: 000173360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 Cl 1 N 5 O 4
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: -1648.66403524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1831 -2.3869 0.2552 3.9868

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3885 -165.9599 -170.4348 -12.5090 0.7558 10.8374

JOB |

Energies

Energy Value Units
SCF Done: -1648.66404994 Eh
Zero-point correction 0.238293 Eh
Thermal correction to Energy 0.261257 Eh
Thermal correction to Enthalpy 0.262201 Eh
Thermal correction to Gibbs Free Energy 0.182170 Eh
Sum of electronic and zero-point Energies -1648.425757 Eh
Sum of electronic and thermal Energies -1648.402793 Eh
Sum of electronic and thermal Enthalpies -1648.401849 Eh
Sum of electronic and thermal Free Energies -1648.481880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0129 -1.5480 2.1029 3.9869

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5536 -178.8811 -158.8023 4.4752 -9.0735 3.9998

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