GENERAL INFO

Title: 000296507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3O3
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: -779.062533066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0175 -1.9909 0.5889 5.4301

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1502 -93.8977 -101.6619 9.1311 5.9623 -0.0559

JOB |

Energies

Energy Value Units
SCF Done: -779.062541126 Eh
Zero-point correction 0.250239 Eh
Thermal correction to Energy 0.266514 Eh
Thermal correction to Enthalpy 0.267459 Eh
Thermal correction to Gibbs Free Energy 0.204914 Eh
Sum of electronic and zero-point Energies -778.812302 Eh
Sum of electronic and thermal Energies -778.796027 Eh
Sum of electronic and thermal Enthalpies -778.795083 Eh
Sum of electronic and thermal Free Energies -778.857627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1774 1.2358 -1.0726 5.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0059 -101.0019 -92.3887 -2.2660 -10.4041 -1.6734

Report data Creative Commons License
This HTML file Creative Commons License