GENERAL INFO

Title: 000153773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 4 O 6
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: -1057.28587873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1194 -4.8039 -0.0641 8.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9030 -137.4047 -111.9400 20.5694 -1.7961 -13.7888

JOB |

Energies

Energy Value Units
SCF Done: -1057.28593143 Eh
Zero-point correction 0.234346 Eh
Thermal correction to Energy 0.252501 Eh
Thermal correction to Enthalpy 0.253445 Eh
Thermal correction to Gibbs Free Energy 0.188161 Eh
Sum of electronic and zero-point Energies -1057.051586 Eh
Sum of electronic and thermal Energies -1057.033431 Eh
Sum of electronic and thermal Enthalpies -1057.032486 Eh
Sum of electronic and thermal Free Energies -1057.097771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5434 -5.5324 0.5941 8.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2221 -138.1504 -116.4676 21.8451 1.3396 -12.6761

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