GENERAL INFO

Title: 000219775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N5
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: -775.901515628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7892 2.0288 0.1333 4.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9047 -100.8490 -109.8729 10.3066 0.6536 0.5181

JOB |

Energies

Energy Value Units
SCF Done: -775.901516810 Eh
Zero-point correction 0.243335 Eh
Thermal correction to Energy 0.258388 Eh
Thermal correction to Enthalpy 0.259332 Eh
Thermal correction to Gibbs Free Energy 0.200289 Eh
Sum of electronic and zero-point Energies -775.658181 Eh
Sum of electronic and thermal Energies -775.643129 Eh
Sum of electronic and thermal Enthalpies -775.642185 Eh
Sum of electronic and thermal Free Energies -775.701228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8094 -1.9947 0.0153 4.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6543 -101.1092 -109.9026 9.7636 -0.0279 0.0031

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