GENERAL INFO

Title: 000160655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 3 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: -736.332647323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4056 5.5970 2.1658 8.0770

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5514 -88.2873 -81.3777 -17.1448 -4.7841 -5.5460

JOB |

Energies

Energy Value Units
SCF Done: -736.332602848 Eh
Zero-point correction 0.169539 Eh
Thermal correction to Energy 0.182662 Eh
Thermal correction to Enthalpy 0.183607 Eh
Thermal correction to Gibbs Free Energy 0.127763 Eh
Sum of electronic and zero-point Energies -736.163064 Eh
Sum of electronic and thermal Energies -736.149940 Eh
Sum of electronic and thermal Enthalpies -736.148996 Eh
Sum of electronic and thermal Free Energies -736.204840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1169 -6.6561 1.9961 8.0770

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5124 -80.7976 -80.6970 -16.3898 5.5123 3.6402

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