GENERAL INFO

Title: 000299363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188128
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: -930.293056569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0748 -0.4232 -3.1534 5.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1657 -99.8664 -107.7431 -0.1662 2.8697 -6.0264

JOB |

Energies

Energy Value Units
SCF Done: -930.292982431 Eh
Zero-point correction 0.265451 Eh
Thermal correction to Energy 0.284150 Eh
Thermal correction to Enthalpy 0.285094 Eh
Thermal correction to Gibbs Free Energy 0.213719 Eh
Sum of electronic and zero-point Energies -930.027531 Eh
Sum of electronic and thermal Energies -930.008832 Eh
Sum of electronic and thermal Enthalpies -930.007888 Eh
Sum of electronic and thermal Free Energies -930.079264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6676 2.4699 -2.6777 5.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4979 -99.0319 -110.5551 -5.5361 2.4232 5.0865

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