GENERAL INFO

Title: 000093445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65145
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: -585.986917847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3975 -2.8533 -0.7034 6.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1705 -67.0034 -69.0667 -4.7015 -2.0608 0.2742

JOB |

Energies

Energy Value Units
SCF Done: -585.986894249 Eh
Zero-point correction 0.159803 Eh
Thermal correction to Energy 0.171003 Eh
Thermal correction to Enthalpy 0.171947 Eh
Thermal correction to Gibbs Free Energy 0.121335 Eh
Sum of electronic and zero-point Energies -585.827091 Eh
Sum of electronic and thermal Energies -585.815892 Eh
Sum of electronic and thermal Enthalpies -585.814948 Eh
Sum of electronic and thermal Free Energies -585.865559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3621 3.0029 -0.0055 6.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4617 -67.2321 -69.0097 -4.5747 -0.0101 -0.0436

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