GENERAL INFO

Title: 000280581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O4
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: -1001.53155899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0022 7.2292 -3.8237 14.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2173 -119.2216 -109.4466 -1.3472 -5.6654 1.8238

JOB |

Energies

Energy Value Units
SCF Done: -1001.53157363 Eh
Zero-point correction 0.269823 Eh
Thermal correction to Energy 0.288647 Eh
Thermal correction to Enthalpy 0.289591 Eh
Thermal correction to Gibbs Free Energy 0.221647 Eh
Sum of electronic and zero-point Energies -1001.261750 Eh
Sum of electronic and thermal Energies -1001.242927 Eh
Sum of electronic and thermal Enthalpies -1001.241983 Eh
Sum of electronic and thermal Free Energies -1001.309927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1570 6.9228 -3.9002 14.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0068 -118.8926 -109.8105 -1.0753 -6.6688 2.1924

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