GENERAL INFO

Title: 000278794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15ClN4O3
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: -1293.66883448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6829 -3.4498 3.3520 5.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7002 -112.9304 -112.9446 -5.7570 -2.4260 -5.8354

JOB |

Energies

Energy Value Units
SCF Done: -1293.66876038 Eh
Zero-point correction 0.257950 Eh
Thermal correction to Energy 0.275697 Eh
Thermal correction to Enthalpy 0.276641 Eh
Thermal correction to Gibbs Free Energy 0.210867 Eh
Sum of electronic and zero-point Energies -1293.410810 Eh
Sum of electronic and thermal Energies -1293.393063 Eh
Sum of electronic and thermal Enthalpies -1293.392119 Eh
Sum of electronic and thermal Free Energies -1293.457894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6709 3.8308 2.9159 5.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9052 -112.4170 -113.6938 -4.9987 3.8535 5.9304

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