GENERAL INFO

Title: 000060381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 6 O 5
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: -1322.20089842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4531 -2.3051 0.1696 4.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9646 -150.1788 -149.6629 25.8295 3.6509 10.6627

JOB |

Energies

Energy Value Units
SCF Done: -1322.20089830 Eh
Zero-point correction 0.319763 Eh
Thermal correction to Energy 0.343439 Eh
Thermal correction to Enthalpy 0.344383 Eh
Thermal correction to Gibbs Free Energy 0.263693 Eh
Sum of electronic and zero-point Energies -1321.881135 Eh
Sum of electronic and thermal Energies -1321.857460 Eh
Sum of electronic and thermal Enthalpies -1321.856516 Eh
Sum of electronic and thermal Free Energies -1321.937205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5644 -2.1050 -0.3635 4.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8391 -151.4300 -151.4101 -27.8417 2.3394 -10.4841

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