GENERAL INFO

Title: 000129127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -984.506320457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4436 -0.1869 0.8868 1.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0754 -122.5161 -114.7174 7.3222 -1.9502 -9.2552

JOB |

Energies

Energy Value Units
SCF Done: -984.506295104 Eh
Zero-point correction 0.271874 Eh
Thermal correction to Energy 0.291335 Eh
Thermal correction to Enthalpy 0.292280 Eh
Thermal correction to Gibbs Free Energy 0.221778 Eh
Sum of electronic and zero-point Energies -984.234421 Eh
Sum of electronic and thermal Energies -984.214960 Eh
Sum of electronic and thermal Enthalpies -984.214015 Eh
Sum of electronic and thermal Free Energies -984.284517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4224 0.2286 -0.9123 1.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5791 -123.7743 -114.1432 -4.5334 2.1384 -8.7749

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