GENERAL INFO

Title: 000184369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 3 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: -854.070088926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4998 1.3352 0.2412 7.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7264 -98.3104 -97.6449 14.4382 7.9149 13.3615

JOB |

Energies

Energy Value Units
SCF Done: -854.070130019 Eh
Zero-point correction 0.253589 Eh
Thermal correction to Energy 0.270730 Eh
Thermal correction to Enthalpy 0.271675 Eh
Thermal correction to Gibbs Free Energy 0.207964 Eh
Sum of electronic and zero-point Energies -853.816541 Eh
Sum of electronic and thermal Energies -853.799400 Eh
Sum of electronic and thermal Enthalpies -853.798455 Eh
Sum of electronic and thermal Free Energies -853.862166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4968 1.3731 0.0755 7.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0968 -92.5456 -103.4556 -16.0122 4.7520 -12.1493

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