GENERAL INFO

Title: 000072256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 5 O 4
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: -963.477479293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2584 -2.2853 -4.8117 6.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2525 -125.6576 -109.2540 -15.8751 7.4092 1.3824

JOB |

Energies

Energy Value Units
SCF Done: -963.477524198 Eh
Zero-point correction 0.260723 Eh
Thermal correction to Energy 0.280987 Eh
Thermal correction to Enthalpy 0.281931 Eh
Thermal correction to Gibbs Free Energy 0.207351 Eh
Sum of electronic and zero-point Energies -963.216801 Eh
Sum of electronic and thermal Energies -963.196537 Eh
Sum of electronic and thermal Enthalpies -963.195593 Eh
Sum of electronic and thermal Free Energies -963.270173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 5.0036 4.6337 6.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7520 -104.1929 -108.4419 -5.8440 -2.0082 -6.5795

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