GENERAL INFO

Title: 000035235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25549
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: -815.616320247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0098 4.3779 -0.0895 4.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3191 -95.0912 -103.9601 -0.1808 -11.4360 0.3310

JOB |

Energies

Energy Value Units
SCF Done: -815.616316349 Eh
Zero-point correction 0.298725 Eh
Thermal correction to Energy 0.317287 Eh
Thermal correction to Enthalpy 0.318232 Eh
Thermal correction to Gibbs Free Energy 0.248635 Eh
Sum of electronic and zero-point Energies -815.317591 Eh
Sum of electronic and thermal Energies -815.299029 Eh
Sum of electronic and thermal Enthalpies -815.298085 Eh
Sum of electronic and thermal Free Energies -815.367681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0211 -4.3779 0.0884 4.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0591 -96.1884 -103.2191 0.1341 12.3065 0.3077

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