GENERAL INFO

Title: 000265622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N5O4
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: -1076.45450036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0146 2.1124 -1.8634 4.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8370 -128.0425 -125.4533 -2.2228 6.6057 -1.4078

JOB |

Energies

Energy Value Units
SCF Done: -1076.45447995 Eh
Zero-point correction 0.257137 Eh
Thermal correction to Energy 0.277544 Eh
Thermal correction to Enthalpy 0.278488 Eh
Thermal correction to Gibbs Free Energy 0.206319 Eh
Sum of electronic and zero-point Energies -1076.197343 Eh
Sum of electronic and thermal Energies -1076.176936 Eh
Sum of electronic and thermal Enthalpies -1076.175992 Eh
Sum of electronic and thermal Free Energies -1076.248161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0695 -2.6555 0.7376 4.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5093 -126.1286 -126.8492 3.8385 -3.8822 -2.0129

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