GENERAL INFO

Title: 000218414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N7O
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: -1079.35546258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2545 2.7014 -1.0024 5.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7405 -140.9628 -142.7132 12.9142 15.9099 1.7367

JOB |

Energies

Energy Value Units
SCF Done: -1079.35553669 Eh
Zero-point correction 0.365448 Eh
Thermal correction to Energy 0.387446 Eh
Thermal correction to Enthalpy 0.388391 Eh
Thermal correction to Gibbs Free Energy 0.309655 Eh
Sum of electronic and zero-point Energies -1078.990088 Eh
Sum of electronic and thermal Energies -1078.968090 Eh
Sum of electronic and thermal Enthalpies -1078.967146 Eh
Sum of electronic and thermal Free Energies -1079.045882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2333 -2.1711 -1.9530 5.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7091 -140.1933 -143.7879 17.1019 -9.4243 -0.3861

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