GENERAL INFO

Title: 000192130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 4 O 5
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: -983.220793784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1138 -0.8675 -1.7532 3.6772

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0215 -139.8239 -111.4260 -3.2164 -3.3204 -3.6515

JOB |

Energies

Energy Value Units
SCF Done: -983.220812509 Eh
Zero-point correction 0.249106 Eh
Thermal correction to Energy 0.268213 Eh
Thermal correction to Enthalpy 0.269158 Eh
Thermal correction to Gibbs Free Energy 0.199072 Eh
Sum of electronic and zero-point Energies -982.971707 Eh
Sum of electronic and thermal Energies -982.952599 Eh
Sum of electronic and thermal Enthalpies -982.951655 Eh
Sum of electronic and thermal Free Energies -983.021740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0284 1.4682 1.4808 3.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4505 -139.1255 -111.5831 7.3474 1.7028 3.2965

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