GENERAL INFO

Title: 000151343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3 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: -547.772386437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1037 -4.6748 0.0000 4.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1001 -70.7380 -70.2505 -2.8449 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -547.772414381 Eh
Zero-point correction 0.139576 Eh
Thermal correction to Energy 0.149106 Eh
Thermal correction to Enthalpy 0.150050 Eh
Thermal correction to Gibbs Free Energy 0.104589 Eh
Sum of electronic and zero-point Energies -547.632839 Eh
Sum of electronic and thermal Energies -547.623309 Eh
Sum of electronic and thermal Enthalpies -547.622364 Eh
Sum of electronic and thermal Free Energies -547.667825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8580 -4.7262 0.0000 4.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6585 -71.4064 -70.2505 -1.8932 0.0000 0.0000

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