GENERAL INFO

Title: 000287704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClN4O4
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: -1444.90957569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4011 -4.9724 -0.5005 6.6592

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8411 -126.0782 -131.7432 1.8646 -5.8426 8.7996

JOB |

Energies

Energy Value Units
SCF Done: -1444.90949679 Eh
Zero-point correction 0.272847 Eh
Thermal correction to Energy 0.293063 Eh
Thermal correction to Enthalpy 0.294007 Eh
Thermal correction to Gibbs Free Energy 0.221272 Eh
Sum of electronic and zero-point Energies -1444.636650 Eh
Sum of electronic and thermal Energies -1444.616434 Eh
Sum of electronic and thermal Enthalpies -1444.615489 Eh
Sum of electronic and thermal Free Energies -1444.688225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3294 -4.6127 2.0801 6.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2701 -129.4537 -126.3264 -2.8720 -4.6649 -8.8545

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