GENERAL INFO

Title: 000021738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -813.510194049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4607 -3.8445 -0.5692 3.9136

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8039 -103.7157 -98.7661 -3.1585 0.5310 -1.2876

JOB |

Energies

Energy Value Units
SCF Done: -813.510230190 Eh
Zero-point correction 0.188355 Eh
Thermal correction to Energy 0.202586 Eh
Thermal correction to Enthalpy 0.203530 Eh
Thermal correction to Gibbs Free Energy 0.144976 Eh
Sum of electronic and zero-point Energies -813.321875 Eh
Sum of electronic and thermal Energies -813.307644 Eh
Sum of electronic and thermal Enthalpies -813.306700 Eh
Sum of electronic and thermal Free Energies -813.365254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2234 -3.9070 -0.0018 3.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4569 -104.5024 -98.5378 -0.3968 -0.0095 -0.0159

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