GENERAL INFO

Title: 000119567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 3 O 4
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: -775.492640790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3092 2.6299 1.3115 3.2172

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8930 -89.8155 -88.5957 -24.0091 -10.9837 -9.6928

JOB |

Energies

Energy Value Units
SCF Done: -775.492684820 Eh
Zero-point correction 0.194348 Eh
Thermal correction to Energy 0.209600 Eh
Thermal correction to Enthalpy 0.210545 Eh
Thermal correction to Gibbs Free Energy 0.148095 Eh
Sum of electronic and zero-point Energies -775.298337 Eh
Sum of electronic and thermal Energies -775.283084 Eh
Sum of electronic and thermal Enthalpies -775.282140 Eh
Sum of electronic and thermal Free Energies -775.344590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7542 2.1884 1.5759 3.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2363 -88.3701 -82.2193 19.3208 16.5054 -2.5025

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