GENERAL INFO

Title: 000123414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 3 O 3 P 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: -1193.20741804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0155 2.3007 -2.3307 3.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2826 -118.9469 -116.5143 -1.4789 -1.0508 3.8715

JOB |

Energies

Energy Value Units
SCF Done: -1193.20747189 Eh
Zero-point correction 0.201883 Eh
Thermal correction to Energy 0.219536 Eh
Thermal correction to Enthalpy 0.220481 Eh
Thermal correction to Gibbs Free Energy 0.151500 Eh
Sum of electronic and zero-point Energies -1193.005589 Eh
Sum of electronic and thermal Energies -1192.987935 Eh
Sum of electronic and thermal Enthalpies -1192.986991 Eh
Sum of electronic and thermal Free Energies -1193.055972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1210 -2.4807 -2.1342 3.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2461 -118.8715 -115.5580 -1.7664 0.2919 -3.0341

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