GENERAL INFO

Title: 000115108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 3 O 3
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: -777.748976210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5488 -1.7983 -2.4908 3.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6993 -107.8835 -93.1287 -7.6491 -9.2910 -17.1693

JOB |

Energies

Energy Value Units
SCF Done: -777.749010673 Eh
Zero-point correction 0.224033 Eh
Thermal correction to Energy 0.240293 Eh
Thermal correction to Enthalpy 0.241237 Eh
Thermal correction to Gibbs Free Energy 0.176260 Eh
Sum of electronic and zero-point Energies -777.524977 Eh
Sum of electronic and thermal Energies -777.508718 Eh
Sum of electronic and thermal Enthalpies -777.507774 Eh
Sum of electronic and thermal Free Energies -777.572751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2814 1.9691 -2.4048 3.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1508 -112.2922 -91.9681 0.4849 2.8945 18.4642

Report data Creative Commons License
This HTML file Creative Commons License