GENERAL INFO

Title: 000281796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N3O5
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: -891.186337244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2731 -1.2494 0.0682 1.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1370 -101.1510 -98.8368 -14.2555 2.1891 1.3863

JOB |

Energies

Energy Value Units
SCF Done: -891.186343199 Eh
Zero-point correction 0.251386 Eh
Thermal correction to Energy 0.268180 Eh
Thermal correction to Enthalpy 0.269124 Eh
Thermal correction to Gibbs Free Energy 0.206352 Eh
Sum of electronic and zero-point Energies -890.934957 Eh
Sum of electronic and thermal Energies -890.918164 Eh
Sum of electronic and thermal Enthalpies -890.917219 Eh
Sum of electronic and thermal Free Energies -890.979991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1969 1.2340 0.2792 1.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3973 -102.0401 -99.6839 -13.3170 -4.1625 -2.4545

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