GENERAL INFO

Title: 000047633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 O 3
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: -887.005944552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8571 -5.1967 0.3343 10.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2394 -115.7817 -104.8026 6.2215 -2.6157 3.7178

JOB |

Energies

Energy Value Units
SCF Done: -887.005903265 Eh
Zero-point correction 0.233739 Eh
Thermal correction to Energy 0.250799 Eh
Thermal correction to Enthalpy 0.251743 Eh
Thermal correction to Gibbs Free Energy 0.185810 Eh
Sum of electronic and zero-point Energies -886.772164 Eh
Sum of electronic and thermal Energies -886.755105 Eh
Sum of electronic and thermal Enthalpies -886.754160 Eh
Sum of electronic and thermal Free Energies -886.820093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9142 -5.1079 0.0656 10.2741

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9031 -116.1312 -104.1645 -7.2493 -1.9107 -2.2581

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