GENERAL INFO

Title: 000161710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 5 O 2
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: -1041.42008797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1309 -3.6057 2.5538 11.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9049 -129.8581 -139.6540 -23.7084 20.1650 0.8547

JOB |

Energies

Energy Value Units
SCF Done: -1041.42009901 Eh
Zero-point correction 0.286677 Eh
Thermal correction to Energy 0.307737 Eh
Thermal correction to Enthalpy 0.308681 Eh
Thermal correction to Gibbs Free Energy 0.233002 Eh
Sum of electronic and zero-point Energies -1041.133422 Eh
Sum of electronic and thermal Energies -1041.112362 Eh
Sum of electronic and thermal Enthalpies -1041.111418 Eh
Sum of electronic and thermal Free Energies -1041.187097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1468 -4.3826 0.1489 11.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7792 -134.8471 -134.4713 31.7401 -3.2963 -2.6565

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