GENERAL INFO

Title: 000138581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 4 O 4
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: -715.373376495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7730 -6.2620 -4.0142 7.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4052 -78.8608 -73.7536 -2.1208 1.5881 -2.4268

JOB |

Energies

Energy Value Units
SCF Done: -715.373380319 Eh
Zero-point correction 0.174620 Eh
Thermal correction to Energy 0.186655 Eh
Thermal correction to Enthalpy 0.187600 Eh
Thermal correction to Gibbs Free Energy 0.135104 Eh
Sum of electronic and zero-point Energies -715.198761 Eh
Sum of electronic and thermal Energies -715.186725 Eh
Sum of electronic and thermal Enthalpies -715.185781 Eh
Sum of electronic and thermal Free Energies -715.238276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3459 6.0336 4.0694 7.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5321 -78.6403 -73.3426 1.9026 0.7373 -2.5012

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