GENERAL INFO

Title: 000285396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O2
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: -778.758230114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5775 -7.9346 -0.0026 7.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0030 -94.6235 -104.2800 -12.3655 -0.0083 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -778.758229944 Eh
Zero-point correction 0.232700 Eh
Thermal correction to Energy 0.248042 Eh
Thermal correction to Enthalpy 0.248986 Eh
Thermal correction to Gibbs Free Energy 0.188976 Eh
Sum of electronic and zero-point Energies -778.525529 Eh
Sum of electronic and thermal Energies -778.510188 Eh
Sum of electronic and thermal Enthalpies -778.509243 Eh
Sum of electronic and thermal Free Energies -778.569254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5745 7.9348 0.0026 7.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0964 -95.2312 -104.2800 11.7708 0.0082 -0.0007

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