GENERAL INFO

Title: 000242123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N2O3
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: -608.334036548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1737 4.8166 -2.1546 5.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9382 -73.4303 -71.7863 2.8484 3.9676 1.3176

JOB |

Energies

Energy Value Units
SCF Done: -608.334039522 Eh
Zero-point correction 0.191490 Eh
Thermal correction to Energy 0.204929 Eh
Thermal correction to Enthalpy 0.205873 Eh
Thermal correction to Gibbs Free Energy 0.148695 Eh
Sum of electronic and zero-point Energies -608.142549 Eh
Sum of electronic and thermal Energies -608.129111 Eh
Sum of electronic and thermal Enthalpies -608.128167 Eh
Sum of electronic and thermal Free Energies -608.185344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4751 5.0515 0.4211 5.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2600 -74.8489 -70.3454 0.2454 4.7019 1.3323

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