GENERAL INFO

Title: 000113246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 4 O 3
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: -1024.44978026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2797 -2.1811 -1.2342 11.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2192 -128.1042 -121.7594 -17.4542 -4.7437 -8.2910

JOB |

Energies

Energy Value Units
SCF Done: -1024.44982149 Eh
Zero-point correction 0.291783 Eh
Thermal correction to Energy 0.312419 Eh
Thermal correction to Enthalpy 0.313364 Eh
Thermal correction to Gibbs Free Energy 0.239679 Eh
Sum of electronic and zero-point Energies -1024.158039 Eh
Sum of electronic and thermal Energies -1024.137402 Eh
Sum of electronic and thermal Enthalpies -1024.136458 Eh
Sum of electronic and thermal Free Energies -1024.210143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2948 0.9163 -2.2576 11.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1542 -116.6925 -133.3320 -9.3980 15.0970 3.8125

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