GENERAL INFO

Title: 000169717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -929.287079628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2509 -4.7709 1.5688 5.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2361 -108.6956 -106.8453 -10.8248 14.3293 3.4230

JOB |

Energies

Energy Value Units
SCF Done: -929.287103201 Eh
Zero-point correction 0.257914 Eh
Thermal correction to Energy 0.275638 Eh
Thermal correction to Enthalpy 0.276582 Eh
Thermal correction to Gibbs Free Energy 0.211939 Eh
Sum of electronic and zero-point Energies -929.029189 Eh
Sum of electronic and thermal Energies -929.011465 Eh
Sum of electronic and thermal Enthalpies -929.010521 Eh
Sum of electronic and thermal Free Energies -929.075164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4113 4.8306 1.3348 5.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6741 -109.2717 -107.6574 -11.2764 -12.6968 -4.3757

Report data Creative Commons License
This HTML file Creative Commons License