GENERAL INFO

Title: 000189919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116770
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: -890.062617662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8138 2.3115 -2.1516 4.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7945 -99.4329 -103.5058 -4.9637 -3.2394 1.1333

JOB |

Energies

Energy Value Units
SCF Done: -890.062670590 Eh
Zero-point correction 0.231515 Eh
Thermal correction to Energy 0.247398 Eh
Thermal correction to Enthalpy 0.248342 Eh
Thermal correction to Gibbs Free Energy 0.188063 Eh
Sum of electronic and zero-point Energies -889.831155 Eh
Sum of electronic and thermal Energies -889.815273 Eh
Sum of electronic and thermal Enthalpies -889.814328 Eh
Sum of electronic and thermal Free Energies -889.874608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1645 -3.4465 1.1506 4.2293

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7595 -101.1044 -100.1392 3.5362 5.3129 -0.5301

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