GENERAL INFO

Title: 000153966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 5 O 3
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: -693.237176094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0362 2.8407 1.3595 4.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0358 -67.3565 -71.2492 4.3188 0.2933 3.4315

JOB |

Energies

Energy Value Units
SCF Done: -693.237172959 Eh
Zero-point correction 0.140444 Eh
Thermal correction to Energy 0.152727 Eh
Thermal correction to Enthalpy 0.153671 Eh
Thermal correction to Gibbs Free Energy 0.099888 Eh
Sum of electronic and zero-point Energies -693.096729 Eh
Sum of electronic and thermal Energies -693.084446 Eh
Sum of electronic and thermal Enthalpies -693.083502 Eh
Sum of electronic and thermal Free Energies -693.137285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4832 2.4109 1.0905 4.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9731 -66.2251 -71.7074 -0.8711 -1.8966 3.2341

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