GENERAL INFO

Title: 000101248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -465.677053700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3594 5.8660 -0.0059 5.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1646 -59.7448 -51.6282 2.7613 -0.0216 -0.0074

JOB |

Energies

Energy Value Units
SCF Done: -465.677052830 Eh
Zero-point correction 0.098085 Eh
Thermal correction to Energy 0.106478 Eh
Thermal correction to Enthalpy 0.107422 Eh
Thermal correction to Gibbs Free Energy 0.063122 Eh
Sum of electronic and zero-point Energies -465.578968 Eh
Sum of electronic and thermal Energies -465.570575 Eh
Sum of electronic and thermal Enthalpies -465.569630 Eh
Sum of electronic and thermal Free Energies -465.613931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2051 -5.8734 0.0059 5.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0066 -60.0965 -51.6282 -1.7597 0.0214 -0.0078

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