GENERAL INFO

Title: 000125544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -1078.84410051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3026 -4.9109 5.1872 7.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2699 -121.9921 -126.1712 -9.1219 -14.2036 1.4470

JOB |

Energies

Energy Value Units
SCF Done: -1078.84409586 Eh
Zero-point correction 0.305315 Eh
Thermal correction to Energy 0.324856 Eh
Thermal correction to Enthalpy 0.325800 Eh
Thermal correction to Gibbs Free Energy 0.256352 Eh
Sum of electronic and zero-point Energies -1078.538781 Eh
Sum of electronic and thermal Energies -1078.519240 Eh
Sum of electronic and thermal Enthalpies -1078.518296 Eh
Sum of electronic and thermal Free Energies -1078.587744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4108 -5.0107 5.0620 7.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6007 -121.3120 -125.4659 -9.1455 -13.7177 1.9423

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