GENERAL INFO

Title: 000244336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N5O2
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: -848.857927852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5288 7.3400 0.2915 14.5235

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7169 -96.3827 -102.4758 -15.2295 -3.1039 3.0362

JOB |

Energies

Energy Value Units
SCF Done: -848.857936966 Eh
Zero-point correction 0.214642 Eh
Thermal correction to Energy 0.230431 Eh
Thermal correction to Enthalpy 0.231376 Eh
Thermal correction to Gibbs Free Energy 0.170374 Eh
Sum of electronic and zero-point Energies -848.643295 Eh
Sum of electronic and thermal Energies -848.627506 Eh
Sum of electronic and thermal Enthalpies -848.626561 Eh
Sum of electronic and thermal Free Energies -848.687563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8194 6.7473 -1.0315 14.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1697 -94.7262 -103.1251 -13.8563 0.6442 3.2624

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