GENERAL INFO

Title: 000274084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O5
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: -1037.44029791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0243 -2.1395 -1.1458 2.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1374 -114.4082 -114.6758 18.5835 1.9309 -6.6168

JOB |

Energies

Energy Value Units
SCF Done: -1037.44026777 Eh
Zero-point correction 0.246793 Eh
Thermal correction to Energy 0.264769 Eh
Thermal correction to Enthalpy 0.265713 Eh
Thermal correction to Gibbs Free Energy 0.200320 Eh
Sum of electronic and zero-point Energies -1037.193474 Eh
Sum of electronic and thermal Energies -1037.175499 Eh
Sum of electronic and thermal Enthalpies -1037.174555 Eh
Sum of electronic and thermal Free Energies -1037.239947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2778 -2.2728 0.8052 2.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7225 -122.4491 -112.6154 -20.8839 -1.7942 6.0532

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