GENERAL INFO

Title: 000101505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 4 O 5
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: -1058.17344795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2391 2.3115 -1.3528 5.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4208 -107.4333 -123.1389 -12.7853 -8.9064 0.3810

JOB |

Energies

Energy Value Units
SCF Done: -1058.17344099 Eh
Zero-point correction 0.238801 Eh
Thermal correction to Energy 0.258020 Eh
Thermal correction to Enthalpy 0.258964 Eh
Thermal correction to Gibbs Free Energy 0.188435 Eh
Sum of electronic and zero-point Energies -1057.934640 Eh
Sum of electronic and thermal Energies -1057.915421 Eh
Sum of electronic and thermal Enthalpies -1057.914477 Eh
Sum of electronic and thermal Free Energies -1057.985006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2822 2.3655 -1.1019 5.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8335 -107.5300 -123.0204 -11.6134 -10.2023 1.9466

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