GENERAL INFO

Title: 000078567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 3 O 2
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: -586.137861296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3396 3.8240 -0.1534 7.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8898 -68.6206 -70.1916 8.6340 -1.5557 0.8442

JOB |

Energies

Energy Value Units
SCF Done: -586.137868020 Eh
Zero-point correction 0.161549 Eh
Thermal correction to Energy 0.172734 Eh
Thermal correction to Enthalpy 0.173678 Eh
Thermal correction to Gibbs Free Energy 0.124607 Eh
Sum of electronic and zero-point Energies -585.976319 Eh
Sum of electronic and thermal Energies -585.965134 Eh
Sum of electronic and thermal Enthalpies -585.964190 Eh
Sum of electronic and thermal Free Energies -586.013261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6055 -3.3297 -0.3458 7.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7836 -70.2860 -70.0963 -9.3370 1.2025 1.1164

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