GENERAL INFO

Title: 000018606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 N 2 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: -491.255045488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0429 3.1319 -0.0288 7.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9234 -65.4633 -64.1425 1.5059 -0.0118 0.0150

JOB |

Energies

Energy Value Units
SCF Done: -491.255047611 Eh
Zero-point correction 0.098039 Eh
Thermal correction to Energy 0.107432 Eh
Thermal correction to Enthalpy 0.108376 Eh
Thermal correction to Gibbs Free Energy 0.062426 Eh
Sum of electronic and zero-point Energies -491.157009 Eh
Sum of electronic and thermal Energies -491.147615 Eh
Sum of electronic and thermal Enthalpies -491.146671 Eh
Sum of electronic and thermal Free Energies -491.192622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0979 -3.0054 -0.0003 7.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0426 -65.5314 -64.1424 1.2484 0.0005 -0.0085

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