GENERAL INFO

Title: 000007549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 6 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: -674.485459091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0085 -7.1069 0.3521 7.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8344 -90.1688 -75.0230 0.0106 0.0112 0.3905

JOB |

Energies

Energy Value Units
SCF Done: -674.485382337 Eh
Zero-point correction 0.176588 Eh
Thermal correction to Energy 0.187639 Eh
Thermal correction to Enthalpy 0.188583 Eh
Thermal correction to Gibbs Free Energy 0.139448 Eh
Sum of electronic and zero-point Energies -674.308794 Eh
Sum of electronic and thermal Energies -674.297744 Eh
Sum of electronic and thermal Enthalpies -674.296800 Eh
Sum of electronic and thermal Free Energies -674.345934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1116 -7.0814 0.6851 7.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8387 -89.8431 -75.1141 0.2045 -0.0170 1.1913

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