GENERAL INFO

Title: 000187539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 3 O 4
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: -892.265174052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4715 1.5384 5.5279 6.2476

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4983 -103.9975 -129.8578 1.6312 23.4378 -7.8851

JOB |

Energies

Energy Value Units
SCF Done: -892.265160624 Eh
Zero-point correction 0.256981 Eh
Thermal correction to Energy 0.274601 Eh
Thermal correction to Enthalpy 0.275545 Eh
Thermal correction to Gibbs Free Energy 0.210370 Eh
Sum of electronic and zero-point Energies -892.008180 Eh
Sum of electronic and thermal Energies -891.990559 Eh
Sum of electronic and thermal Enthalpies -891.989615 Eh
Sum of electronic and thermal Free Energies -892.054791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2410 -5.7464 -0.9963 6.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2544 -134.3388 -103.2159 -21.4302 -3.4045 -4.8855

Report data Creative Commons License
This HTML file Creative Commons License