GENERAL INFO

Title: 000150878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 5 O 3
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: -808.728668345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0782 -3.1579 -1.7465 5.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9956 -103.4639 -95.2794 2.3875 0.9506 -1.4918

JOB |

Energies

Energy Value Units
SCF Done: -808.728633683 Eh
Zero-point correction 0.182523 Eh
Thermal correction to Energy 0.196929 Eh
Thermal correction to Enthalpy 0.197874 Eh
Thermal correction to Gibbs Free Energy 0.139739 Eh
Sum of electronic and zero-point Energies -808.546110 Eh
Sum of electronic and thermal Energies -808.531704 Eh
Sum of electronic and thermal Enthalpies -808.530760 Eh
Sum of electronic and thermal Free Energies -808.588895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1033 2.7690 2.2696 5.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3557 -102.6181 -96.3046 -1.9913 -1.8207 -3.0110

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