GENERAL INFO

Title: 000193440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 3 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: -433.657573944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1734 -0.3585 0.2133 3.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5941 -50.0511 -51.5290 -4.0290 -2.0696 -1.1648

JOB |

Energies

Energy Value Units
SCF Done: -433.657575873 Eh
Zero-point correction 0.124170 Eh
Thermal correction to Energy 0.132050 Eh
Thermal correction to Enthalpy 0.132994 Eh
Thermal correction to Gibbs Free Energy 0.091890 Eh
Sum of electronic and zero-point Energies -433.533406 Eh
Sum of electronic and thermal Energies -433.525526 Eh
Sum of electronic and thermal Enthalpies -433.524582 Eh
Sum of electronic and thermal Free Energies -433.565686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1586 0.0515 -0.5158 3.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4253 -48.9898 -51.2837 2.6703 2.1011 -0.1563

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