GENERAL INFO

Title: 000100440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -779.063846976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0477 -0.0106 3.7452 3.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1261 -103.2143 -103.9359 0.1165 -13.0744 -8.3609

JOB |

Energies

Energy Value Units
SCF Done: -779.063851555 Eh
Zero-point correction 0.254711 Eh
Thermal correction to Energy 0.268859 Eh
Thermal correction to Enthalpy 0.269804 Eh
Thermal correction to Gibbs Free Energy 0.214565 Eh
Sum of electronic and zero-point Energies -778.809140 Eh
Sum of electronic and thermal Energies -778.794992 Eh
Sum of electronic and thermal Enthalpies -778.794048 Eh
Sum of electronic and thermal Free Energies -778.849287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0438 0.6875 3.6820 3.7459

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6870 -82.9913 -108.7856 2.4339 -6.0337 10.0894

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