GENERAL INFO

Title: 000273482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7N7
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: -729.430765850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2074 -6.7741 -0.0001 7.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7487 -93.4700 -94.2834 10.1217 -0.0021 0.0096

JOB |

Energies

Energy Value Units
SCF Done: -729.430767493 Eh
Zero-point correction 0.162172 Eh
Thermal correction to Energy 0.174185 Eh
Thermal correction to Enthalpy 0.175129 Eh
Thermal correction to Gibbs Free Energy 0.121787 Eh
Sum of electronic and zero-point Energies -729.268596 Eh
Sum of electronic and thermal Energies -729.256583 Eh
Sum of electronic and thermal Enthalpies -729.255638 Eh
Sum of electronic and thermal Free Energies -729.308981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0110 6.8636 0.0014 7.4950

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7556 -94.7265 -94.2834 -9.1136 -0.0019 0.0093

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