GENERAL INFO

Title: 000005901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -925.912660297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4938 -0.0839 -5.0664 5.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3644 -91.8451 -103.2020 7.8130 10.4031 0.3215

JOB |

Energies

Energy Value Units
SCF Done: -925.912656264 Eh
Zero-point correction 0.204929 Eh
Thermal correction to Energy 0.221266 Eh
Thermal correction to Enthalpy 0.222211 Eh
Thermal correction to Gibbs Free Energy 0.160064 Eh
Sum of electronic and zero-point Energies -925.707727 Eh
Sum of electronic and thermal Energies -925.691390 Eh
Sum of electronic and thermal Enthalpies -925.690446 Eh
Sum of electronic and thermal Free Energies -925.752592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5302 0.2841 -5.0553 5.0910

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8067 -91.4286 -102.8132 7.5311 -9.4862 0.0007

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