GENERAL INFO

Title: 000081446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 4 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: -566.341123761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 0.6280 -0.0057 0.6281

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7986 -62.7464 -72.0851 0.1677 26.6459 -0.0707

JOB |

Energies

Energy Value Units
SCF Done: -566.341081198 Eh
Zero-point correction 0.183572 Eh
Thermal correction to Energy 0.196981 Eh
Thermal correction to Enthalpy 0.197925 Eh
Thermal correction to Gibbs Free Energy 0.141028 Eh
Sum of electronic and zero-point Energies -566.157510 Eh
Sum of electronic and thermal Energies -566.144101 Eh
Sum of electronic and thermal Enthalpies -566.143156 Eh
Sum of electronic and thermal Free Energies -566.200053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 -0.0033 0.6280 0.6281

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0625 -64.8211 -63.3604 -21.1819 -0.0121 -0.0012

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