GENERAL INFO

Title: 000150318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -604.085564046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6551 1.1884 -0.0016 2.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1236 -81.6585 -86.2414 -3.7993 -0.0109 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -604.085568128 Eh
Zero-point correction 0.166041 Eh
Thermal correction to Energy 0.176224 Eh
Thermal correction to Enthalpy 0.177168 Eh
Thermal correction to Gibbs Free Energy 0.130690 Eh
Sum of electronic and zero-point Energies -603.919527 Eh
Sum of electronic and thermal Energies -603.909344 Eh
Sum of electronic and thermal Enthalpies -603.908400 Eh
Sum of electronic and thermal Free Energies -603.954878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6484 1.1977 0.0016 2.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2862 -81.7276 -86.2414 3.6875 -0.0108 -0.0011

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