GENERAL INFO

Title: 000146000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 4 O 3
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: -1060.20020248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4247 2.2992 0.0188 2.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1741 -141.8971 -134.3047 28.2971 -1.4369 -1.1505

JOB |

Energies

Energy Value Units
SCF Done: -1060.20020994 Eh
Zero-point correction 0.255829 Eh
Thermal correction to Energy 0.274322 Eh
Thermal correction to Enthalpy 0.275266 Eh
Thermal correction to Gibbs Free Energy 0.207975 Eh
Sum of electronic and zero-point Energies -1059.944381 Eh
Sum of electronic and thermal Energies -1059.925888 Eh
Sum of electronic and thermal Enthalpies -1059.924944 Eh
Sum of electronic and thermal Free Energies -1059.992235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4286 -2.2985 0.0095 2.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1213 -142.0485 -134.3322 -27.9272 0.0885 0.0237

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