GENERAL INFO

Title: 000261709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N6O4
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: -1248.24845624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3324 2.3248 -1.5550 2.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9599 -152.4860 -146.2383 -18.6305 -19.7625 2.7622

JOB |

Energies

Energy Value Units
SCF Done: -1248.24844892 Eh
Zero-point correction 0.336367 Eh
Thermal correction to Energy 0.360516 Eh
Thermal correction to Enthalpy 0.361460 Eh
Thermal correction to Gibbs Free Energy 0.278608 Eh
Sum of electronic and zero-point Energies -1247.912082 Eh
Sum of electronic and thermal Energies -1247.887933 Eh
Sum of electronic and thermal Enthalpies -1247.886989 Eh
Sum of electronic and thermal Free Energies -1247.969840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2545 -1.1897 -2.5403 2.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7412 -147.7702 -150.2025 -25.8933 5.9465 -4.6646

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