GENERAL INFO

Title: 000127032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 3 O 1
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: -514.551619273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6486 3.2198 -0.0332 3.6175

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8962 -65.6501 -63.4084 10.3364 5.7892 0.4602

JOB |

Energies

Energy Value Units
SCF Done: -514.551578028 Eh
Zero-point correction 0.225795 Eh
Thermal correction to Energy 0.237870 Eh
Thermal correction to Enthalpy 0.238814 Eh
Thermal correction to Gibbs Free Energy 0.186984 Eh
Sum of electronic and zero-point Energies -514.325783 Eh
Sum of electronic and thermal Energies -514.313708 Eh
Sum of electronic and thermal Enthalpies -514.312764 Eh
Sum of electronic and thermal Free Energies -514.364594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6392 3.2185 -0.2013 3.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1071 -65.7638 -63.4747 11.0177 5.2339 0.5803

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