GENERAL INFO

Title: 000110514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -623.281358724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6364 -4.6724 -1.3815 6.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4191 -51.3641 -73.1451 -8.8756 0.9464 3.7131

JOB |

Energies

Energy Value Units
SCF Done: -623.281334974 Eh
Zero-point correction 0.154607 Eh
Thermal correction to Energy 0.166020 Eh
Thermal correction to Enthalpy 0.166964 Eh
Thermal correction to Gibbs Free Energy 0.117291 Eh
Sum of electronic and zero-point Energies -623.126728 Eh
Sum of electronic and thermal Energies -623.115315 Eh
Sum of electronic and thermal Enthalpies -623.114371 Eh
Sum of electronic and thermal Free Energies -623.164044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0273 -4.8087 -0.0011 6.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9799 -49.5078 -73.9457 -8.9744 -0.0089 0.0001

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