GENERAL INFO

Title: 000274086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3O4
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: -854.168679099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8501 -5.0747 -3.6113 10.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5151 -98.2378 -111.8969 -10.1479 3.3389 4.2574

JOB |

Energies

Energy Value Units
SCF Done: -854.168624471 Eh
Zero-point correction 0.255394 Eh
Thermal correction to Energy 0.271590 Eh
Thermal correction to Enthalpy 0.272534 Eh
Thermal correction to Gibbs Free Energy 0.210890 Eh
Sum of electronic and zero-point Energies -853.913230 Eh
Sum of electronic and thermal Energies -853.897034 Eh
Sum of electronic and thermal Enthalpies -853.896090 Eh
Sum of electronic and thermal Free Energies -853.957735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5920 5.5603 3.4436 10.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4598 -107.1908 -102.4580 3.0016 -12.4089 6.0910

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