GENERAL INFO

Title: 000100823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81212
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: -511.137657673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2204 -1.8068 0.0004 1.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5582 -60.4343 -58.5370 2.7467 0.0037 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -511.137652612 Eh
Zero-point correction 0.167609 Eh
Thermal correction to Energy 0.179099 Eh
Thermal correction to Enthalpy 0.180043 Eh
Thermal correction to Gibbs Free Energy 0.129369 Eh
Sum of electronic and zero-point Energies -510.970043 Eh
Sum of electronic and thermal Energies -510.958553 Eh
Sum of electronic and thermal Enthalpies -510.957609 Eh
Sum of electronic and thermal Free Energies -511.008284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1892 -1.8104 -0.0004 1.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4575 -60.6888 -58.5370 -2.5402 0.0038 -0.0001

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