GENERAL INFO

Title: 000187975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118175
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: -736.438475582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3746 -0.2111 -0.9903 5.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4956 -86.9895 -79.4905 1.5725 4.1315 0.6594

JOB |

Energies

Energy Value Units
SCF Done: -736.438490152 Eh
Zero-point correction 0.170195 Eh
Thermal correction to Energy 0.183083 Eh
Thermal correction to Enthalpy 0.184027 Eh
Thermal correction to Gibbs Free Energy 0.129801 Eh
Sum of electronic and zero-point Energies -736.268295 Eh
Sum of electronic and thermal Energies -736.255407 Eh
Sum of electronic and thermal Enthalpies -736.254463 Eh
Sum of electronic and thermal Free Energies -736.308689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4234 0.0513 0.7049 5.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0251 -86.7325 -80.1956 -1.3448 4.8329 1.3980

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