GENERAL INFO

Title: 000231425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140094
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: -662.939048382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2963 6.6106 -0.4916 9.1425

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6239 -79.6615 -91.0681 -11.4833 0.7271 -0.1340

JOB |

Energies

Energy Value Units
SCF Done: -662.939032360 Eh
Zero-point correction 0.247161 Eh
Thermal correction to Energy 0.262082 Eh
Thermal correction to Enthalpy 0.263026 Eh
Thermal correction to Gibbs Free Energy 0.203651 Eh
Sum of electronic and zero-point Energies -662.691871 Eh
Sum of electronic and thermal Energies -662.676951 Eh
Sum of electronic and thermal Enthalpies -662.676006 Eh
Sum of electronic and thermal Free Energies -662.735382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0826 6.8027 0.5561 9.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8855 -81.6045 -91.0186 14.5264 0.8870 0.5750

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