GENERAL INFO

Title: 000019914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 4 O 1
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: -524.538218114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1708 -0.8080 0.0002 2.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0191 -66.7681 -62.6141 10.3771 -0.0006 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -524.538226615 Eh
Zero-point correction 0.098257 Eh
Thermal correction to Energy 0.107264 Eh
Thermal correction to Enthalpy 0.108208 Eh
Thermal correction to Gibbs Free Energy 0.063094 Eh
Sum of electronic and zero-point Energies -524.439970 Eh
Sum of electronic and thermal Energies -524.430963 Eh
Sum of electronic and thermal Enthalpies -524.430018 Eh
Sum of electronic and thermal Free Energies -524.475133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1870 0.7632 0.0002 2.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5561 -67.2268 -62.6143 10.2070 0.0006 -0.0002

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