GENERAL INFO

Title: 000196420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 4 O 5
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: -941.600477486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8072 1.3303 -2.4468 11.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4317 -107.9651 -104.3190 5.9815 -2.9854 4.9060

JOB |

Energies

Energy Value Units
SCF Done: -941.600460165 Eh
Zero-point correction 0.175975 Eh
Thermal correction to Energy 0.192036 Eh
Thermal correction to Enthalpy 0.192980 Eh
Thermal correction to Gibbs Free Energy 0.129569 Eh
Sum of electronic and zero-point Energies -941.424485 Eh
Sum of electronic and thermal Energies -941.408425 Eh
Sum of electronic and thermal Enthalpies -941.407480 Eh
Sum of electronic and thermal Free Energies -941.470891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8186 -1.2935 -2.4155 11.1602

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9917 -107.5909 -104.8388 5.2694 2.8691 -5.1611

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