GENERAL INFO

Title: 000017802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 5 O 1
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: -544.264010759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2298 2.2483 0.0015 2.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2802 -53.3083 -66.7307 5.5906 -0.0037 -0.0109

JOB |

Energies

Energy Value Units
SCF Done: -544.264008730 Eh
Zero-point correction 0.156669 Eh
Thermal correction to Energy 0.167410 Eh
Thermal correction to Enthalpy 0.168354 Eh
Thermal correction to Gibbs Free Energy 0.120337 Eh
Sum of electronic and zero-point Energies -544.107339 Eh
Sum of electronic and thermal Energies -544.096599 Eh
Sum of electronic and thermal Enthalpies -544.095654 Eh
Sum of electronic and thermal Free Energies -544.143672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2491 2.2376 0.0036 2.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1913 -53.3528 -66.7306 5.4893 -0.0043 -0.0038

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