GENERAL INFO

Title: 000035595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 O 6
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: -965.190323748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5163 3.7335 -0.6822 4.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4170 -97.8275 -111.9890 -8.9555 -9.3920 2.5731

JOB |

Energies

Energy Value Units
SCF Done: -965.190296500 Eh
Zero-point correction 0.235195 Eh
Thermal correction to Energy 0.252374 Eh
Thermal correction to Enthalpy 0.253318 Eh
Thermal correction to Gibbs Free Energy 0.189480 Eh
Sum of electronic and zero-point Energies -964.955102 Eh
Sum of electronic and thermal Energies -964.937922 Eh
Sum of electronic and thermal Enthalpies -964.936978 Eh
Sum of electronic and thermal Free Energies -965.000817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5979 -3.3577 2.6280 4.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4686 -106.0410 -103.2122 5.0064 13.0564 -4.4983

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