GENERAL INFO

Title: 000189108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117295
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: -890.042281978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0939 4.9350 -0.3867 8.6502

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2635 -93.3296 -103.4710 -30.9067 -11.2154 0.2233

JOB |

Energies

Energy Value Units
SCF Done: -890.042234312 Eh
Zero-point correction 0.231196 Eh
Thermal correction to Energy 0.247224 Eh
Thermal correction to Enthalpy 0.248169 Eh
Thermal correction to Gibbs Free Energy 0.187610 Eh
Sum of electronic and zero-point Energies -889.811039 Eh
Sum of electronic and thermal Energies -889.795010 Eh
Sum of electronic and thermal Enthalpies -889.794066 Eh
Sum of electronic and thermal Free Energies -889.854625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0411 4.9846 0.6328 8.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6742 -94.1058 -102.4449 31.4341 -10.7726 -1.6565

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