GENERAL INFO

Title: 000263716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5N5O2
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: -921.180163667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6939 4.3921 -2.9846 5.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8312 -119.3279 -123.6078 -11.0850 5.3408 -4.3153

JOB |

Energies

Energy Value Units
SCF Done: -921.180162781 Eh
Zero-point correction 0.152629 Eh
Thermal correction to Energy 0.170432 Eh
Thermal correction to Enthalpy 0.171376 Eh
Thermal correction to Gibbs Free Energy 0.105242 Eh
Sum of electronic and zero-point Energies -921.027534 Eh
Sum of electronic and thermal Energies -921.009731 Eh
Sum of electronic and thermal Enthalpies -921.008787 Eh
Sum of electronic and thermal Free Energies -921.074921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7201 -4.3447 -3.0470 5.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9396 -119.3010 -123.7641 -10.3832 -5.5199 4.1703

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