GENERAL INFO

Title: 000065074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -924.262165224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2997 5.6829 -8.9618 10.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7773 -106.6707 -115.9236 12.3719 -21.1706 5.7677

JOB |

Energies

Energy Value Units
SCF Done: -924.262150223 Eh
Zero-point correction 0.235562 Eh
Thermal correction to Energy 0.253227 Eh
Thermal correction to Enthalpy 0.254171 Eh
Thermal correction to Gibbs Free Energy 0.189821 Eh
Sum of electronic and zero-point Energies -924.026588 Eh
Sum of electronic and thermal Energies -924.008923 Eh
Sum of electronic and thermal Enthalpies -924.007979 Eh
Sum of electronic and thermal Free Energies -924.072329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6993 -10.5637 -0.7889 10.6162

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0517 -112.4208 -103.8604 29.9090 4.0632 0.8578

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