GENERAL INFO

Title: 000297135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N6O2
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: -868.462731916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3608 7.1165 -0.6060 7.5223

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2822 -114.8367 -106.2245 5.9822 -1.2485 3.5569

JOB |

Energies

Energy Value Units
SCF Done: -868.462702986 Eh
Zero-point correction 0.271496 Eh
Thermal correction to Energy 0.288614 Eh
Thermal correction to Enthalpy 0.289558 Eh
Thermal correction to Gibbs Free Energy 0.225641 Eh
Sum of electronic and zero-point Energies -868.191207 Eh
Sum of electronic and thermal Energies -868.174089 Eh
Sum of electronic and thermal Enthalpies -868.173145 Eh
Sum of electronic and thermal Free Energies -868.237062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9355 -6.2501 1.4253 7.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1237 -118.2180 -104.7793 -5.2527 2.0574 -0.3012

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