GENERAL INFO

Title: 000222074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N6O4
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: -1056.88675045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0337 -0.9716 -1.3063 1.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5282 -107.2480 -125.7969 -9.1461 -4.6201 -0.2501

JOB |

Energies

Energy Value Units
SCF Done: -1056.88678310 Eh
Zero-point correction 0.287273 Eh
Thermal correction to Energy 0.307151 Eh
Thermal correction to Enthalpy 0.308095 Eh
Thermal correction to Gibbs Free Energy 0.239490 Eh
Sum of electronic and zero-point Energies -1056.599510 Eh
Sum of electronic and thermal Energies -1056.579632 Eh
Sum of electronic and thermal Enthalpies -1056.578688 Eh
Sum of electronic and thermal Free Energies -1056.647293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0096 -0.0010 1.6284 1.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4306 -113.9677 -119.1699 4.5342 -9.3318 -8.5078

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