GENERAL INFO

Title: 000151423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -927.898902791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9706 -0.0004 0.0001 2.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0581 -103.0185 -112.8508 0.0025 0.0005 3.9024

JOB |

Energies

Energy Value Units
SCF Done: -927.898907309 Eh
Zero-point correction 0.217451 Eh
Thermal correction to Energy 0.234944 Eh
Thermal correction to Enthalpy 0.235888 Eh
Thermal correction to Gibbs Free Energy 0.171052 Eh
Sum of electronic and zero-point Energies -927.681457 Eh
Sum of electronic and thermal Energies -927.663963 Eh
Sum of electronic and thermal Enthalpies -927.663019 Eh
Sum of electronic and thermal Free Energies -927.727856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9706 0.0000 -0.0003 2.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7071 -102.8589 -113.0102 -0.0012 -0.0011 -3.6929

Report data Creative Commons License
This HTML file Creative Commons License