GENERAL INFO

Title: 000164836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -904.735208470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7160 -0.3397 -2.0405 5.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3005 -116.7542 -95.3391 -3.4402 9.6886 7.6281

JOB |

Energies

Energy Value Units
SCF Done: -904.735190751 Eh
Zero-point correction 0.194319 Eh
Thermal correction to Energy 0.209709 Eh
Thermal correction to Enthalpy 0.210654 Eh
Thermal correction to Gibbs Free Energy 0.149758 Eh
Sum of electronic and zero-point Energies -904.540872 Eh
Sum of electronic and thermal Energies -904.525481 Eh
Sum of electronic and thermal Enthalpies -904.524537 Eh
Sum of electronic and thermal Free Energies -904.585433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7746 0.7631 1.7698 5.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2203 -120.3500 -92.2557 4.6475 7.8339 -1.9381

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