GENERAL INFO

Title: 000089902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 4 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: -1023.70030046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 -4.9628 -5.5149 7.4191

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5948 -128.8602 -121.1267 0.0232 -0.0022 6.5538

JOB |

Energies

Energy Value Units
SCF Done: -1023.70030406 Eh
Zero-point correction 0.288607 Eh
Thermal correction to Energy 0.308970 Eh
Thermal correction to Enthalpy 0.309914 Eh
Thermal correction to Gibbs Free Energy 0.235229 Eh
Sum of electronic and zero-point Energies -1023.411697 Eh
Sum of electronic and thermal Energies -1023.391334 Eh
Sum of electronic and thermal Enthalpies -1023.390390 Eh
Sum of electronic and thermal Free Energies -1023.465075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 4.9122 5.5600 7.4191

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5947 -129.2842 -121.2985 -0.0049 -0.0087 6.1809

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