GENERAL INFO

Title: 000148602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -813.883708551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1769 -0.3159 4.1394 4.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2248 -90.5050 -91.2307 16.7824 -9.2357 0.0106

JOB |

Energies

Energy Value Units
SCF Done: -813.883677366 Eh
Zero-point correction 0.214656 Eh
Thermal correction to Energy 0.231950 Eh
Thermal correction to Enthalpy 0.232894 Eh
Thermal correction to Gibbs Free Energy 0.165510 Eh
Sum of electronic and zero-point Energies -813.669022 Eh
Sum of electronic and thermal Energies -813.651727 Eh
Sum of electronic and thermal Enthalpies -813.650783 Eh
Sum of electronic and thermal Free Energies -813.718168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4178 -4.0172 -0.6880 4.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4642 -89.5042 -93.2119 -14.0622 12.2745 1.8804

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