GENERAL INFO

Title: 000278406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N5O4
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: -1040.82890395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5251 -0.6555 -1.3723 4.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0121 -109.9771 -122.1751 8.9973 9.7266 -12.2672

JOB |

Energies

Energy Value Units
SCF Done: -1040.82889067 Eh
Zero-point correction 0.299211 Eh
Thermal correction to Energy 0.318988 Eh
Thermal correction to Enthalpy 0.319933 Eh
Thermal correction to Gibbs Free Energy 0.250828 Eh
Sum of electronic and zero-point Energies -1040.529679 Eh
Sum of electronic and thermal Energies -1040.509902 Eh
Sum of electronic and thermal Enthalpies -1040.508958 Eh
Sum of electronic and thermal Free Energies -1040.578063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4866 -0.8164 1.4128 4.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0285 -109.9546 -123.1165 -8.9285 9.7725 12.3146

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