GENERAL INFO

Title: 000166731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -906.023002559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2511 9.2367 -2.7268 9.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3809 -90.8297 -98.1884 -8.3297 -11.5022 -6.8577

JOB |

Energies

Energy Value Units
SCF Done: -906.022996662 Eh
Zero-point correction 0.217459 Eh
Thermal correction to Energy 0.233163 Eh
Thermal correction to Enthalpy 0.234107 Eh
Thermal correction to Gibbs Free Energy 0.174642 Eh
Sum of electronic and zero-point Energies -905.805538 Eh
Sum of electronic and thermal Energies -905.789833 Eh
Sum of electronic and thermal Enthalpies -905.788889 Eh
Sum of electronic and thermal Free Energies -905.848355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1981 9.3289 2.4410 9.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3109 -91.8172 -98.9129 9.2016 -11.6010 6.7353

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