GENERAL INFO

Title: 000033387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -891.727171073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 0.1368 0.0768 0.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6609 -108.5970 -111.6780 -0.0595 0.0139 -3.0248

JOB |

Energies

Energy Value Units
SCF Done: -891.727130527 Eh
Zero-point correction 0.314869 Eh
Thermal correction to Energy 0.331553 Eh
Thermal correction to Enthalpy 0.332497 Eh
Thermal correction to Gibbs Free Energy 0.269705 Eh
Sum of electronic and zero-point Energies -891.412262 Eh
Sum of electronic and thermal Energies -891.395578 Eh
Sum of electronic and thermal Enthalpies -891.394634 Eh
Sum of electronic and thermal Free Energies -891.457425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.1430 0.0640 0.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6633 -109.1881 -111.0937 -0.0087 -0.0048 3.2514

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