GENERAL INFO

Title: 000252170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N5O3
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: -886.021928561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5028 -0.9701 -2.3958 5.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2068 -104.3522 -108.5278 -9.4376 4.6007 -2.0215

JOB |

Energies

Energy Value Units
SCF Done: -886.021900242 Eh
Zero-point correction 0.214314 Eh
Thermal correction to Energy 0.231176 Eh
Thermal correction to Enthalpy 0.232120 Eh
Thermal correction to Gibbs Free Energy 0.168135 Eh
Sum of electronic and zero-point Energies -885.807586 Eh
Sum of electronic and thermal Energies -885.790725 Eh
Sum of electronic and thermal Enthalpies -885.789780 Eh
Sum of electronic and thermal Free Energies -885.853766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3279 2.0307 -2.0252 5.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8662 -106.3605 -107.6253 -7.5688 -6.1952 2.6802

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