GENERAL INFO

Title: 000002360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273
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: -680.183395524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6140 2.3139 -0.8417 2.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5613 -70.9855 -67.7575 -9.1173 0.0586 2.5908

JOB |

Energies

Energy Value Units
SCF Done: -680.183389037 Eh
Zero-point correction 0.144786 Eh
Thermal correction to Energy 0.157559 Eh
Thermal correction to Enthalpy 0.158503 Eh
Thermal correction to Gibbs Free Energy 0.103786 Eh
Sum of electronic and zero-point Energies -680.038603 Eh
Sum of electronic and thermal Energies -680.025830 Eh
Sum of electronic and thermal Enthalpies -680.024886 Eh
Sum of electronic and thermal Free Energies -680.079603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7037 -2.3463 -0.6632 2.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1003 -70.5433 -67.4776 -9.2203 0.5376 -2.1002

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