GENERAL INFO

Title: 000274646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N5O4
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: -963.570027316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2563 2.1667 1.2530 4.1071

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0934 -141.5797 -105.3109 -1.8736 1.1391 -13.7677

JOB |

Energies

Energy Value Units
SCF Done: -963.570046644 Eh
Zero-point correction 0.264930 Eh
Thermal correction to Energy 0.284354 Eh
Thermal correction to Enthalpy 0.285298 Eh
Thermal correction to Gibbs Free Energy 0.214587 Eh
Sum of electronic and zero-point Energies -963.305117 Eh
Sum of electronic and thermal Energies -963.285692 Eh
Sum of electronic and thermal Enthalpies -963.284748 Eh
Sum of electronic and thermal Free Energies -963.355459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3425 -2.2581 -0.7730 4.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6485 -145.5858 -101.6609 0.6287 -1.3089 -6.7782

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