GENERAL INFO

Title: 000072837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 4 O 3
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: -829.377480403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5022 0.1978 -0.0015 8.5045

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9120 -92.0066 -100.0359 7.7213 -0.0085 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -829.377480481 Eh
Zero-point correction 0.174720 Eh
Thermal correction to Energy 0.188846 Eh
Thermal correction to Enthalpy 0.189791 Eh
Thermal correction to Gibbs Free Energy 0.131433 Eh
Sum of electronic and zero-point Energies -829.202760 Eh
Sum of electronic and thermal Energies -829.188634 Eh
Sum of electronic and thermal Enthalpies -829.187690 Eh
Sum of electronic and thermal Free Energies -829.246047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5027 -0.1729 0.0015 8.5045

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2585 -91.9626 -100.0359 -7.6643 0.0081 0.0007

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