GENERAL INFO

Title: 000158855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 5 O 4
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: -1080.07873048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2918 -2.6927 3.0345 4.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9199 -123.6903 -127.1264 -10.8982 -3.1083 9.4527

JOB |

Energies

Energy Value Units
SCF Done: -1080.07869369 Eh
Zero-point correction 0.325617 Eh
Thermal correction to Energy 0.347273 Eh
Thermal correction to Enthalpy 0.348217 Eh
Thermal correction to Gibbs Free Energy 0.274116 Eh
Sum of electronic and zero-point Energies -1079.753077 Eh
Sum of electronic and thermal Energies -1079.731421 Eh
Sum of electronic and thermal Enthalpies -1079.730476 Eh
Sum of electronic and thermal Free Energies -1079.804578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1616 2.8939 2.8991 4.2578

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0496 -123.2588 -126.0545 -11.0078 2.8194 -9.7898

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