GENERAL INFO

Title: 000239179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O4
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: -852.913403612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7082 -2.8660 0.4085 6.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1441 -120.6756 -101.9722 -11.7520 2.4024 4.2050

JOB |

Energies

Energy Value Units
SCF Done: -852.913322571 Eh
Zero-point correction 0.226531 Eh
Thermal correction to Energy 0.244954 Eh
Thermal correction to Enthalpy 0.245898 Eh
Thermal correction to Gibbs Free Energy 0.176514 Eh
Sum of electronic and zero-point Energies -852.686791 Eh
Sum of electronic and thermal Energies -852.668368 Eh
Sum of electronic and thermal Enthalpies -852.667424 Eh
Sum of electronic and thermal Free Energies -852.736808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6949 -5.7945 0.3597 6.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7719 -108.4441 -101.4612 -3.6264 2.3935 1.6154

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