GENERAL INFO

Title: 000199401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 3 O 1 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: -1042.92236248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8172 -4.6341 3.4564 5.8386

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4732 -114.2613 -105.9488 -3.8491 -0.9062 4.8481

JOB |

Energies

Energy Value Units
SCF Done: -1042.92238056 Eh
Zero-point correction 0.195250 Eh
Thermal correction to Energy 0.210678 Eh
Thermal correction to Enthalpy 0.211622 Eh
Thermal correction to Gibbs Free Energy 0.149872 Eh
Sum of electronic and zero-point Energies -1042.727130 Eh
Sum of electronic and thermal Energies -1042.711703 Eh
Sum of electronic and thermal Enthalpies -1042.710759 Eh
Sum of electronic and thermal Free Energies -1042.772508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9998 -5.0417 -2.7693 5.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3504 -114.5418 -103.6355 5.3474 -2.4061 -2.9524

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