GENERAL INFO

Title: 000179638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -814.736289920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8074 -0.6979 0.9032 2.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3342 -98.0488 -103.7869 3.3661 6.3678 3.6935

JOB |

Energies

Energy Value Units
SCF Done: -814.736284875 Eh
Zero-point correction 0.212108 Eh
Thermal correction to Energy 0.226877 Eh
Thermal correction to Enthalpy 0.227821 Eh
Thermal correction to Gibbs Free Energy 0.167717 Eh
Sum of electronic and zero-point Energies -814.524177 Eh
Sum of electronic and thermal Energies -814.509408 Eh
Sum of electronic and thermal Enthalpies -814.508464 Eh
Sum of electronic and thermal Free Energies -814.568568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7983 0.6355 -0.9652 2.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2761 -97.6581 -103.9582 -3.9560 -6.2689 3.4375

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