GENERAL INFO

Title: 000045070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5
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: -661.738930831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2429 -3.2127 0.2878 3.4567

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4661 -90.4935 -88.0743 3.6598 -3.4016 1.6478

JOB |

Energies

Energy Value Units
SCF Done: -661.738950085 Eh
Zero-point correction 0.224869 Eh
Thermal correction to Energy 0.238849 Eh
Thermal correction to Enthalpy 0.239793 Eh
Thermal correction to Gibbs Free Energy 0.183424 Eh
Sum of electronic and zero-point Energies -661.514081 Eh
Sum of electronic and thermal Energies -661.500101 Eh
Sum of electronic and thermal Enthalpies -661.499157 Eh
Sum of electronic and thermal Free Energies -661.555526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1840 -3.2459 0.0891 3.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6903 -90.8623 -87.8350 3.9762 -3.2757 1.4958

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