GENERAL INFO

Title: 000262998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3O4
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: -1005.04228318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4818 -0.9029 2.4275 8.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9307 -138.4064 -113.1568 8.5877 3.1458 1.7695

JOB |

Energies

Energy Value Units
SCF Done: -1005.04228287 Eh
Zero-point correction 0.253087 Eh
Thermal correction to Energy 0.271351 Eh
Thermal correction to Enthalpy 0.272295 Eh
Thermal correction to Gibbs Free Energy 0.204546 Eh
Sum of electronic and zero-point Energies -1004.789196 Eh
Sum of electronic and thermal Energies -1004.770932 Eh
Sum of electronic and thermal Enthalpies -1004.769987 Eh
Sum of electronic and thermal Free Energies -1004.837737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5725 -0.5538 -2.2036 8.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2698 -137.8953 -113.8262 -9.1649 1.4411 -4.5797

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