GENERAL INFO

Title: 000126704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 O 3
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: -887.204746898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3174 -1.5142 1.7381 2.3269

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3163 -115.9732 -108.6462 0.5031 4.3502 -5.7321

JOB |

Energies

Energy Value Units
SCF Done: -887.204792268 Eh
Zero-point correction 0.240706 Eh
Thermal correction to Energy 0.255841 Eh
Thermal correction to Enthalpy 0.256785 Eh
Thermal correction to Gibbs Free Energy 0.198679 Eh
Sum of electronic and zero-point Energies -886.964086 Eh
Sum of electronic and thermal Energies -886.948951 Eh
Sum of electronic and thermal Enthalpies -886.948007 Eh
Sum of electronic and thermal Free Energies -887.006113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3565 -1.4612 1.7752 2.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5904 -116.1375 -108.3465 2.3533 4.5885 -5.3543

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