GENERAL INFO

Title: 000075533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -737.852399197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8533 0.2021 3.5735 4.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4945 -109.4109 -78.7498 -1.3174 -6.7025 1.9968

JOB |

Energies

Energy Value Units
SCF Done: -737.852394836 Eh
Zero-point correction 0.236279 Eh
Thermal correction to Energy 0.251862 Eh
Thermal correction to Enthalpy 0.252807 Eh
Thermal correction to Gibbs Free Energy 0.192828 Eh
Sum of electronic and zero-point Energies -737.616116 Eh
Sum of electronic and thermal Energies -737.600533 Eh
Sum of electronic and thermal Enthalpies -737.599588 Eh
Sum of electronic and thermal Free Energies -737.659566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8367 3.5925 -0.0139 4.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5685 -78.3834 -109.5531 -6.6120 0.0243 0.0486

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