GENERAL INFO

Title: 000290794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7N3
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: -548.759768508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7577 -2.8365 -0.7415 4.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3773 -77.9732 -75.3324 -8.2268 -2.3564 0.7002

JOB |

Energies

Energy Value Units
SCF Done: -548.759750847 Eh
Zero-point correction 0.146525 Eh
Thermal correction to Energy 0.156649 Eh
Thermal correction to Enthalpy 0.157593 Eh
Thermal correction to Gibbs Free Energy 0.108724 Eh
Sum of electronic and zero-point Energies -548.613226 Eh
Sum of electronic and thermal Energies -548.603102 Eh
Sum of electronic and thermal Enthalpies -548.602158 Eh
Sum of electronic and thermal Free Energies -548.651027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0827 -2.4565 0.1091 4.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1124 -74.7643 -76.0391 -7.7533 0.6405 0.0411

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