GENERAL INFO

Title: 000239694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N3O
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: -510.950955072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1220 1.5320 0.3473 1.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5515 -60.8814 -67.6185 9.6744 -4.1623 -1.5316

JOB |

Energies

Energy Value Units
SCF Done: -510.950904256 Eh
Zero-point correction 0.157801 Eh
Thermal correction to Energy 0.167678 Eh
Thermal correction to Enthalpy 0.168622 Eh
Thermal correction to Gibbs Free Energy 0.122341 Eh
Sum of electronic and zero-point Energies -510.793104 Eh
Sum of electronic and thermal Energies -510.783227 Eh
Sum of electronic and thermal Enthalpies -510.782283 Eh
Sum of electronic and thermal Free Energies -510.828563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5910 -1.5539 -0.9819 1.9308

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4331 -54.7505 -67.5658 -9.7375 -0.1748 2.7040

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