GENERAL INFO

Title: 000072215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 O 4
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: -962.282955246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0487 -6.9794 -1.5454 13.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9837 -101.2597 -108.8426 16.4979 7.5141 -13.9267

JOB |

Energies

Energy Value Units
SCF Done: -962.282983298 Eh
Zero-point correction 0.241504 Eh
Thermal correction to Energy 0.259480 Eh
Thermal correction to Enthalpy 0.260424 Eh
Thermal correction to Gibbs Free Energy 0.194747 Eh
Sum of electronic and zero-point Energies -962.041479 Eh
Sum of electronic and thermal Energies -962.023504 Eh
Sum of electronic and thermal Enthalpies -962.022559 Eh
Sum of electronic and thermal Free Energies -962.088236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8887 8.5940 -1.2344 13.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4170 -108.8738 -108.5847 24.3148 -4.3956 14.1408

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