GENERAL INFO

Title: 000298883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N5O5
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: -1075.52201553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7879 0.8003 1.0148 2.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4158 -126.0829 -121.3561 14.4783 5.5589 5.9972

JOB |

Energies

Energy Value Units
SCF Done: -1075.52192389 Eh
Zero-point correction 0.252367 Eh
Thermal correction to Energy 0.271493 Eh
Thermal correction to Enthalpy 0.272437 Eh
Thermal correction to Gibbs Free Energy 0.202512 Eh
Sum of electronic and zero-point Energies -1075.269556 Eh
Sum of electronic and thermal Energies -1075.250431 Eh
Sum of electronic and thermal Enthalpies -1075.249487 Eh
Sum of electronic and thermal Free Energies -1075.319412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7613 1.1233 -0.7087 2.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8133 -121.4972 -125.8665 -15.4845 -0.6788 -5.6776

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