GENERAL INFO

Title: 000035232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 6
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: -524.361715095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3734 1.6458 -0.1072 2.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3781 -63.5123 -64.9471 4.3740 0.1683 0.0275

JOB |

Energies

Energy Value Units
SCF Done: -524.361708799 Eh
Zero-point correction 0.167654 Eh
Thermal correction to Energy 0.178669 Eh
Thermal correction to Enthalpy 0.179613 Eh
Thermal correction to Gibbs Free Energy 0.130759 Eh
Sum of electronic and zero-point Energies -524.194054 Eh
Sum of electronic and thermal Energies -524.183040 Eh
Sum of electronic and thermal Enthalpies -524.182096 Eh
Sum of electronic and thermal Free Energies -524.230950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2866 -1.7663 0.0631 2.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0271 -62.7678 -64.9403 -4.7669 -0.1626 -0.0289

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