GENERAL INFO

Title: 000278321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O2
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: -851.297510813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5606 2.0965 2.4095 3.2427

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7567 -113.5658 -107.0969 -2.3952 -12.6489 -0.2669

JOB |

Energies

Energy Value Units
SCF Done: -851.297549886 Eh
Zero-point correction 0.264254 Eh
Thermal correction to Energy 0.280434 Eh
Thermal correction to Enthalpy 0.281378 Eh
Thermal correction to Gibbs Free Energy 0.219742 Eh
Sum of electronic and zero-point Energies -851.033296 Eh
Sum of electronic and thermal Energies -851.017116 Eh
Sum of electronic and thermal Enthalpies -851.016172 Eh
Sum of electronic and thermal Free Energies -851.077808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6527 -1.8013 -2.6160 3.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5468 -113.3965 -106.2707 0.6394 13.0674 -0.9926

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