GENERAL INFO

Title: 000233223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N5O4
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: -1075.16517474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0580 9.6343 -1.8150 9.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2089 -111.8890 -123.8754 -7.3175 4.3067 -6.6561

JOB |

Energies

Energy Value Units
SCF Done: -1075.16517075 Eh
Zero-point correction 0.235377 Eh
Thermal correction to Energy 0.254550 Eh
Thermal correction to Enthalpy 0.255494 Eh
Thermal correction to Gibbs Free Energy 0.184858 Eh
Sum of electronic and zero-point Energies -1074.929794 Eh
Sum of electronic and thermal Energies -1074.910621 Eh
Sum of electronic and thermal Enthalpies -1074.909677 Eh
Sum of electronic and thermal Free Energies -1074.980312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1425 9.7803 -0.5211 9.8606

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1039 -109.3195 -126.2205 9.0797 0.4751 3.2578

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