GENERAL INFO

Title: 000111081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 O 5
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: -890.073813036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2947 -1.0474 4.9930 5.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0631 -103.3935 -98.7320 10.4523 11.3450 0.7715

JOB |

Energies

Energy Value Units
SCF Done: -890.073818431 Eh
Zero-point correction 0.231301 Eh
Thermal correction to Energy 0.247649 Eh
Thermal correction to Enthalpy 0.248593 Eh
Thermal correction to Gibbs Free Energy 0.186435 Eh
Sum of electronic and zero-point Energies -889.842517 Eh
Sum of electronic and thermal Energies -889.826169 Eh
Sum of electronic and thermal Enthalpies -889.825225 Eh
Sum of electronic and thermal Free Energies -889.887384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3757 1.2021 4.9198 5.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2094 -103.3819 -98.8049 10.1733 -11.5716 -0.6737

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