GENERAL INFO

Title: 000020892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 5
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: -510.749880404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4409 0.4301 -0.4124 1.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1461 -63.2824 -67.0901 7.0659 -5.4618 -8.2848

JOB |

Energies

Energy Value Units
SCF Done: -510.749874391 Eh
Zero-point correction 0.221864 Eh
Thermal correction to Energy 0.235471 Eh
Thermal correction to Enthalpy 0.236415 Eh
Thermal correction to Gibbs Free Energy 0.182335 Eh
Sum of electronic and zero-point Energies -510.528011 Eh
Sum of electronic and thermal Energies -510.514404 Eh
Sum of electronic and thermal Enthalpies -510.513460 Eh
Sum of electronic and thermal Free Energies -510.567539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4268 -0.5837 0.2340 1.5593

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6741 -59.4319 -70.3384 -8.7983 2.7345 -6.7511

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