GENERAL INFO

Title: 000075741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 3 O 2
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: -511.182159988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5181 -0.0489 0.6122 4.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5661 -49.1416 -60.6836 -8.8004 9.6913 1.8256

JOB |

Energies

Energy Value Units
SCF Done: -511.182148770 Eh
Zero-point correction 0.173111 Eh
Thermal correction to Energy 0.183825 Eh
Thermal correction to Enthalpy 0.184769 Eh
Thermal correction to Gibbs Free Energy 0.136026 Eh
Sum of electronic and zero-point Energies -511.009038 Eh
Sum of electronic and thermal Energies -510.998324 Eh
Sum of electronic and thermal Enthalpies -510.997380 Eh
Sum of electronic and thermal Free Energies -511.046122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5217 0.0370 0.5858 4.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6135 -49.0544 -60.7428 -8.2564 -10.1854 -1.1031

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