GENERAL INFO

Title: 000169702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -737.587886376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1041 -1.9810 2.5668 5.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4338 -98.0712 -84.6985 -0.8685 -7.2605 -7.3856

JOB |

Energies

Energy Value Units
SCF Done: -737.587857990 Eh
Zero-point correction 0.191101 Eh
Thermal correction to Energy 0.204759 Eh
Thermal correction to Enthalpy 0.205703 Eh
Thermal correction to Gibbs Free Energy 0.150152 Eh
Sum of electronic and zero-point Energies -737.396757 Eh
Sum of electronic and thermal Energies -737.383099 Eh
Sum of electronic and thermal Enthalpies -737.382155 Eh
Sum of electronic and thermal Free Energies -737.437706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1424 1.0700 -3.0090 5.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8792 -98.8400 -82.0024 3.3998 7.3810 -4.5078

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