GENERAL INFO

Title: 000037126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23353
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: -511.197786745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7375 2.4099 1.0591 4.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2850 -57.1937 -66.9331 -0.5522 2.9778 -1.7775

JOB |

Energies

Energy Value Units
SCF Done: -511.197762282 Eh
Zero-point correction 0.170259 Eh
Thermal correction to Energy 0.182157 Eh
Thermal correction to Enthalpy 0.183101 Eh
Thermal correction to Gibbs Free Energy 0.130792 Eh
Sum of electronic and zero-point Energies -511.027503 Eh
Sum of electronic and thermal Energies -511.015606 Eh
Sum of electronic and thermal Enthalpies -511.014661 Eh
Sum of electronic and thermal Free Energies -511.066970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9064 1.9159 -1.4030 4.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6820 -57.1490 -67.1015 0.1626 4.0614 -0.4535

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