GENERAL INFO

Title: 000252169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N4O3
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: -830.704561331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0220 -0.5792 2.4036 2.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6072 -99.8686 -102.5987 -11.1644 -6.6401 0.4151

JOB |

Energies

Energy Value Units
SCF Done: -830.704532279 Eh
Zero-point correction 0.196783 Eh
Thermal correction to Energy 0.211598 Eh
Thermal correction to Enthalpy 0.212542 Eh
Thermal correction to Gibbs Free Energy 0.153833 Eh
Sum of electronic and zero-point Energies -830.507749 Eh
Sum of electronic and thermal Energies -830.492935 Eh
Sum of electronic and thermal Enthalpies -830.491991 Eh
Sum of electronic and thermal Free Energies -830.550699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0425 0.9251 -2.2921 2.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8605 -100.2615 -103.1008 10.0439 7.4432 0.3803

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