GENERAL INFO

Title: 000081748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52752
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: -544.246018319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3255 -10.6246 -0.0256 11.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1263 -62.2091 -66.5901 13.5306 -0.0208 0.0232

JOB |

Energies

Energy Value Units
SCF Done: -544.246027729 Eh
Zero-point correction 0.154908 Eh
Thermal correction to Energy 0.165728 Eh
Thermal correction to Enthalpy 0.166672 Eh
Thermal correction to Gibbs Free Energy 0.118195 Eh
Sum of electronic and zero-point Energies -544.091120 Eh
Sum of electronic and thermal Energies -544.080300 Eh
Sum of electronic and thermal Enthalpies -544.079355 Eh
Sum of electronic and thermal Free Energies -544.127832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8306 -10.8128 -0.0208 11.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8293 -65.6161 -66.5900 14.9001 -0.0301 0.0216

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