GENERAL INFO

Title: 000053305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 4
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: -643.350442693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8001 -3.3187 0.0464 3.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4233 -84.6807 -92.3153 -3.2486 0.4026 -0.1602

JOB |

Energies

Energy Value Units
SCF Done: -643.350445939 Eh
Zero-point correction 0.193306 Eh
Thermal correction to Energy 0.205221 Eh
Thermal correction to Enthalpy 0.206165 Eh
Thermal correction to Gibbs Free Energy 0.155814 Eh
Sum of electronic and zero-point Energies -643.157140 Eh
Sum of electronic and thermal Energies -643.145225 Eh
Sum of electronic and thermal Enthalpies -643.144281 Eh
Sum of electronic and thermal Free Energies -643.194632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7858 3.3225 -0.0002 3.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4312 -85.1232 -92.3216 -3.3608 0.0041 -0.0139

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