GENERAL INFO

Title: 000117001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 4 O 7
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: -1094.48056510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2711 -2.9414 2.5130 3.8782

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3184 -124.7230 -113.1703 -5.0499 -8.6453 4.7990

JOB |

Energies

Energy Value Units
SCF Done: -1094.48057264 Eh
Zero-point correction 0.235036 Eh
Thermal correction to Energy 0.253736 Eh
Thermal correction to Enthalpy 0.254681 Eh
Thermal correction to Gibbs Free Energy 0.188476 Eh
Sum of electronic and zero-point Energies -1094.245537 Eh
Sum of electronic and thermal Energies -1094.226836 Eh
Sum of electronic and thermal Enthalpies -1094.225892 Eh
Sum of electronic and thermal Free Energies -1094.292096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7206 -2.4586 -2.4572 3.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8781 -131.0363 -112.5900 5.7020 -9.5982 -0.2064

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