GENERAL INFO

Title: 000070346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 4 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: -715.419538758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6899 3.7253 -0.0003 3.7886

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0459 -76.5022 -80.3101 6.1013 -0.0004 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -715.419546718 Eh
Zero-point correction 0.161149 Eh
Thermal correction to Energy 0.173580 Eh
Thermal correction to Enthalpy 0.174525 Eh
Thermal correction to Gibbs Free Energy 0.122881 Eh
Sum of electronic and zero-point Energies -715.258398 Eh
Sum of electronic and thermal Energies -715.245966 Eh
Sum of electronic and thermal Enthalpies -715.245022 Eh
Sum of electronic and thermal Free Energies -715.296665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5936 3.7418 0.0003 3.7886

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7644 -77.0147 -80.3101 -6.9512 -0.0004 -0.0001

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