GENERAL INFO

Title: 000150561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 5 O 1
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: -851.090626155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5831 -0.5135 -2.1938 3.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6731 -99.2177 -114.6996 2.8497 9.5462 -0.7560

JOB |

Energies

Energy Value Units
SCF Done: -851.090648159 Eh
Zero-point correction 0.245284 Eh
Thermal correction to Energy 0.261673 Eh
Thermal correction to Enthalpy 0.262617 Eh
Thermal correction to Gibbs Free Energy 0.199884 Eh
Sum of electronic and zero-point Energies -850.845364 Eh
Sum of electronic and thermal Energies -850.828975 Eh
Sum of electronic and thermal Enthalpies -850.828031 Eh
Sum of electronic and thermal Free Energies -850.890765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5026 -0.2755 -2.3267 3.4282

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1080 -99.6228 -113.6308 0.1106 -10.3234 -0.5088

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