GENERAL INFO

Title: 000035164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 4 O 2
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: -793.547625881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0972 3.3298 0.3019 5.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6070 -92.1545 -97.8059 -12.6418 -2.2513 -0.2126

JOB |

Energies

Energy Value Units
SCF Done: -793.547621131 Eh
Zero-point correction 0.197162 Eh
Thermal correction to Energy 0.210732 Eh
Thermal correction to Enthalpy 0.211676 Eh
Thermal correction to Gibbs Free Energy 0.155336 Eh
Sum of electronic and zero-point Energies -793.350459 Eh
Sum of electronic and thermal Energies -793.336889 Eh
Sum of electronic and thermal Enthalpies -793.335945 Eh
Sum of electronic and thermal Free Energies -793.392285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1615 -3.2604 0.1305 5.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2896 -91.4225 -97.6696 12.2601 0.4605 0.1522

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