GENERAL INFO

Title: 000291168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3O3
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: -852.721232310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5888 1.1694 -1.5252 2.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8706 -109.6122 -103.7987 5.7686 12.4296 3.4628

JOB |

Energies

Energy Value Units
SCF Done: -852.721175569 Eh
Zero-point correction 0.217435 Eh
Thermal correction to Energy 0.232421 Eh
Thermal correction to Enthalpy 0.233365 Eh
Thermal correction to Gibbs Free Energy 0.174081 Eh
Sum of electronic and zero-point Energies -852.503740 Eh
Sum of electronic and thermal Energies -852.488755 Eh
Sum of electronic and thermal Enthalpies -852.487811 Eh
Sum of electronic and thermal Free Energies -852.547095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6834 -0.9215 -1.6510 2.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6512 -109.8675 -104.9077 6.1760 -11.9583 -3.0181

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