GENERAL INFO

Title: 000268505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164357
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: -548.797730973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5622 -0.6274 0.0198 2.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7767 -66.0243 -79.1118 12.4514 0.1140 0.3310

JOB |

Energies

Energy Value Units
SCF Done: -548.797737210 Eh
Zero-point correction 0.148128 Eh
Thermal correction to Energy 0.158172 Eh
Thermal correction to Enthalpy 0.159116 Eh
Thermal correction to Gibbs Free Energy 0.112669 Eh
Sum of electronic and zero-point Energies -548.649609 Eh
Sum of electronic and thermal Energies -548.639565 Eh
Sum of electronic and thermal Enthalpies -548.638621 Eh
Sum of electronic and thermal Free Energies -548.685068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5316 0.7419 0.0029 2.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6280 -67.2255 -79.1168 -13.0374 -0.0110 0.0038

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