GENERAL INFO

Title: 000221074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClN4O4
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: -1366.38794360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8855 0.5129 -0.0024 8.9003

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5722 -115.5949 -115.7960 -14.0957 0.7742 -12.3101

JOB |

Energies

Energy Value Units
SCF Done: -1366.38796775 Eh
Zero-point correction 0.216820 Eh
Thermal correction to Energy 0.233604 Eh
Thermal correction to Enthalpy 0.234548 Eh
Thermal correction to Gibbs Free Energy 0.170512 Eh
Sum of electronic and zero-point Energies -1366.171148 Eh
Sum of electronic and thermal Energies -1366.154364 Eh
Sum of electronic and thermal Enthalpies -1366.153420 Eh
Sum of electronic and thermal Free Energies -1366.217455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8812 -0.5511 0.1894 8.9003

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7591 -116.0055 -112.0667 -12.8047 1.8835 -12.4849

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