GENERAL INFO

Title: 000166538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 5 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: -1113.48146353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9822 -8.6497 0.0645 9.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3547 -121.0642 -126.8629 38.2189 -0.3127 -0.0892

JOB |

Energies

Energy Value Units
SCF Done: -1113.48145559 Eh
Zero-point correction 0.254746 Eh
Thermal correction to Energy 0.275689 Eh
Thermal correction to Enthalpy 0.276633 Eh
Thermal correction to Gibbs Free Energy 0.200951 Eh
Sum of electronic and zero-point Energies -1113.226710 Eh
Sum of electronic and thermal Energies -1113.205767 Eh
Sum of electronic and thermal Enthalpies -1113.204822 Eh
Sum of electronic and thermal Free Energies -1113.280504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1111 -8.6044 -0.0123 9.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4390 -119.3288 -126.8639 38.8093 0.0156 -0.0117

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