GENERAL INFO

Title: 000070397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 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: -855.060266950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6711 -2.4194 -0.3602 5.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5705 -117.7475 -111.5059 5.4594 -6.5787 7.4971

JOB |

Energies

Energy Value Units
SCF Done: -855.060229368 Eh
Zero-point correction 0.257954 Eh
Thermal correction to Energy 0.276179 Eh
Thermal correction to Enthalpy 0.277123 Eh
Thermal correction to Gibbs Free Energy 0.209140 Eh
Sum of electronic and zero-point Energies -854.802276 Eh
Sum of electronic and thermal Energies -854.784051 Eh
Sum of electronic and thermal Enthalpies -854.783107 Eh
Sum of electronic and thermal Free Energies -854.851089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4413 4.9087 -1.2782 5.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7014 -114.9525 -108.0126 -9.7077 1.9010 -11.1542

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