GENERAL INFO

Title: 000229880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O4
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: -930.169902039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7304 4.3257 2.3121 10.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1221 -98.4316 -115.5095 -18.8578 8.5440 3.3177

JOB |

Energies

Energy Value Units
SCF Done: -930.169897061 Eh
Zero-point correction 0.261375 Eh
Thermal correction to Energy 0.280922 Eh
Thermal correction to Enthalpy 0.281866 Eh
Thermal correction to Gibbs Free Energy 0.209373 Eh
Sum of electronic and zero-point Energies -929.908522 Eh
Sum of electronic and thermal Energies -929.888975 Eh
Sum of electronic and thermal Enthalpies -929.888031 Eh
Sum of electronic and thermal Free Energies -929.960524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6980 4.5474 -1.9859 10.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8748 -98.8819 -116.0580 19.9409 9.5460 -2.6849

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