GENERAL INFO

Title: 000021819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14065
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: -524.420431316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5340 0.1093 -0.0009 0.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6689 -51.9769 -68.6982 0.4014 -0.0259 0.0219

JOB |

Energies

Energy Value Units
SCF Done: -524.420428407 Eh
Zero-point correction 0.169634 Eh
Thermal correction to Energy 0.180702 Eh
Thermal correction to Enthalpy 0.181646 Eh
Thermal correction to Gibbs Free Energy 0.132626 Eh
Sum of electronic and zero-point Energies -524.250794 Eh
Sum of electronic and thermal Energies -524.239727 Eh
Sum of electronic and thermal Enthalpies -524.238782 Eh
Sum of electronic and thermal Free Energies -524.287802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5336 0.1113 -0.0009 0.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7633 -51.9754 -68.6981 0.3933 -0.0260 0.0218

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