GENERAL INFO

Title: 000247577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N5O3
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: -924.027006665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0618 2.7661 -0.9873 4.2427

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3074 -130.8454 -115.7169 8.1415 -4.4461 6.6692

JOB |

Energies

Energy Value Units
SCF Done: -924.027034928 Eh
Zero-point correction 0.220968 Eh
Thermal correction to Energy 0.237525 Eh
Thermal correction to Enthalpy 0.238469 Eh
Thermal correction to Gibbs Free Energy 0.176480 Eh
Sum of electronic and zero-point Energies -923.806067 Eh
Sum of electronic and thermal Energies -923.789510 Eh
Sum of electronic and thermal Enthalpies -923.788566 Eh
Sum of electronic and thermal Free Energies -923.850555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9968 -3.0031 0.0041 4.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8030 -133.5331 -113.2201 7.0554 -0.0915 -0.1069

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