GENERAL INFO

Title: 000032308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19682
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: -855.001533338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7438 -3.2046 0.1317 10.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8684 -110.6476 -106.4130 -16.6371 -1.2063 0.9335

JOB |

Energies

Energy Value Units
SCF Done: -855.001546879 Eh
Zero-point correction 0.257931 Eh
Thermal correction to Energy 0.275006 Eh
Thermal correction to Enthalpy 0.275950 Eh
Thermal correction to Gibbs Free Energy 0.211768 Eh
Sum of electronic and zero-point Energies -854.743616 Eh
Sum of electronic and thermal Energies -854.726541 Eh
Sum of electronic and thermal Enthalpies -854.725597 Eh
Sum of electronic and thermal Free Energies -854.789779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0050 -2.2095 -0.4965 10.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7363 -114.0918 -106.2274 -16.2154 -1.2290 0.6583

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