GENERAL INFO

Title: 000221089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N5
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: -662.939120678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7911 1.6708 0.0149 3.2530

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7541 -94.4675 -91.0695 4.1273 0.0342 0.0443

JOB |

Energies

Energy Value Units
SCF Done: -662.939120944 Eh
Zero-point correction 0.247573 Eh
Thermal correction to Energy 0.262495 Eh
Thermal correction to Enthalpy 0.263439 Eh
Thermal correction to Gibbs Free Energy 0.204151 Eh
Sum of electronic and zero-point Energies -662.691548 Eh
Sum of electronic and thermal Energies -662.676626 Eh
Sum of electronic and thermal Enthalpies -662.675682 Eh
Sum of electronic and thermal Free Energies -662.734970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7901 -1.6724 -0.0189 3.2530

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7351 -94.6169 -91.0692 -3.7165 -0.0671 0.0608

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