GENERAL INFO

Title: 000255836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N5O4
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: -1193.13423950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6307 0.7275 0.0903 0.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0429 -146.0659 -145.5421 -13.4629 -10.9025 4.9787

JOB |

Energies

Energy Value Units
SCF Done: -1193.13423085 Eh
Zero-point correction 0.321461 Eh
Thermal correction to Energy 0.345132 Eh
Thermal correction to Enthalpy 0.346077 Eh
Thermal correction to Gibbs Free Energy 0.265870 Eh
Sum of electronic and zero-point Energies -1192.812770 Eh
Sum of electronic and thermal Energies -1192.789099 Eh
Sum of electronic and thermal Enthalpies -1192.788154 Eh
Sum of electronic and thermal Free Energies -1192.868361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6904 -0.3500 0.5789 0.9666

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9349 -150.7429 -138.9836 2.2609 14.3505 0.2770

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