GENERAL INFO

Title: 000033480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 5 O 2
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: -815.651477225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0639 -2.6261 2.6036 3.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9226 -99.0761 -104.2553 10.3869 0.9469 -6.0195

JOB |

Energies

Energy Value Units
SCF Done: -815.651465734 Eh
Zero-point correction 0.298124 Eh
Thermal correction to Energy 0.317528 Eh
Thermal correction to Enthalpy 0.318472 Eh
Thermal correction to Gibbs Free Energy 0.247090 Eh
Sum of electronic and zero-point Energies -815.353342 Eh
Sum of electronic and thermal Energies -815.333937 Eh
Sum of electronic and thermal Enthalpies -815.332993 Eh
Sum of electronic and thermal Free Energies -815.404375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0551 -2.4050 -2.8091 3.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7993 -101.8652 -103.2909 -9.7112 -0.6138 6.4094

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