GENERAL INFO

Title: 000005917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 4
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: -452.997710952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2041 -0.8551 1.2099 7.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2057 -58.8959 -57.7951 -0.8137 1.6292 -0.0581

JOB |

Energies

Energy Value Units
SCF Done: -452.997705725 Eh
Zero-point correction 0.164987 Eh
Thermal correction to Energy 0.173101 Eh
Thermal correction to Enthalpy 0.174045 Eh
Thermal correction to Gibbs Free Energy 0.132136 Eh
Sum of electronic and zero-point Energies -452.832718 Eh
Sum of electronic and thermal Energies -452.824605 Eh
Sum of electronic and thermal Enthalpies -452.823660 Eh
Sum of electronic and thermal Free Energies -452.865569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1764 -0.8912 1.3420 7.3550

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8327 -58.9212 -57.9150 -1.0567 2.1979 -0.0062

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