GENERAL INFO

Title: 000088085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -583.588288808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7555 2.2795 0.0001 6.1905

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6442 -62.9803 -70.1019 -3.7421 0.0036 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -583.588285429 Eh
Zero-point correction 0.113759 Eh
Thermal correction to Energy 0.123751 Eh
Thermal correction to Enthalpy 0.124696 Eh
Thermal correction to Gibbs Free Energy 0.077369 Eh
Sum of electronic and zero-point Energies -583.474527 Eh
Sum of electronic and thermal Energies -583.464534 Eh
Sum of electronic and thermal Enthalpies -583.463590 Eh
Sum of electronic and thermal Free Energies -583.510916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7809 2.2140 0.0006 6.1904

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6995 -63.0817 -70.1017 -4.1795 0.0037 0.0007

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