GENERAL INFO

Title: 000170843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 5 O 1
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: -811.767390404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6226 1.1082 0.7478 3.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9649 -98.1369 -104.4128 -3.2751 3.7606 4.2222

JOB |

Energies

Energy Value Units
SCF Done: -811.767395863 Eh
Zero-point correction 0.219283 Eh
Thermal correction to Energy 0.233969 Eh
Thermal correction to Enthalpy 0.234913 Eh
Thermal correction to Gibbs Free Energy 0.175234 Eh
Sum of electronic and zero-point Energies -811.548113 Eh
Sum of electronic and thermal Energies -811.533427 Eh
Sum of electronic and thermal Enthalpies -811.532483 Eh
Sum of electronic and thermal Free Energies -811.592162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6592 1.1165 0.5235 3.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4070 -97.4060 -105.1050 -2.9729 3.7476 3.3932

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