GENERAL INFO

Title: 000107978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 2 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: -680.180175092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5836 -3.9963 -0.7450 4.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7500 -66.0869 -72.5314 2.8919 2.7096 1.9815

JOB |

Energies

Energy Value Units
SCF Done: -680.180170675 Eh
Zero-point correction 0.144939 Eh
Thermal correction to Energy 0.157748 Eh
Thermal correction to Enthalpy 0.158693 Eh
Thermal correction to Gibbs Free Energy 0.104307 Eh
Sum of electronic and zero-point Energies -680.035232 Eh
Sum of electronic and thermal Energies -680.022422 Eh
Sum of electronic and thermal Enthalpies -680.021478 Eh
Sum of electronic and thermal Free Energies -680.075863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5209 4.0287 -0.7845 4.8167

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0976 -66.0111 -72.5554 2.9131 -2.1604 -2.1125

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