GENERAL INFO

Title: 000202919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121023
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: -661.786824788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3247 5.1607 -0.2563 5.3342

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5546 -84.3501 -92.0252 -1.9497 -2.5021 -1.3027

JOB |

Energies

Energy Value Units
SCF Done: -661.786827581 Eh
Zero-point correction 0.225716 Eh
Thermal correction to Energy 0.239743 Eh
Thermal correction to Enthalpy 0.240687 Eh
Thermal correction to Gibbs Free Energy 0.184415 Eh
Sum of electronic and zero-point Energies -661.561112 Eh
Sum of electronic and thermal Energies -661.547085 Eh
Sum of electronic and thermal Enthalpies -661.546141 Eh
Sum of electronic and thermal Free Energies -661.602413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2927 5.1746 -0.0802 5.3342

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8007 -84.9607 -92.0897 -2.3675 -2.6503 -1.2320

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