GENERAL INFO

Title: 000236421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N5O2
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: -891.794498262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7725 1.3481 1.2312 7.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3077 -114.9911 -113.1442 3.4117 1.3155 1.3639

JOB |

Energies

Energy Value Units
SCF Done: -891.794555221 Eh
Zero-point correction 0.311752 Eh
Thermal correction to Energy 0.332123 Eh
Thermal correction to Enthalpy 0.333067 Eh
Thermal correction to Gibbs Free Energy 0.261919 Eh
Sum of electronic and zero-point Energies -891.482804 Eh
Sum of electronic and thermal Energies -891.462432 Eh
Sum of electronic and thermal Enthalpies -891.461488 Eh
Sum of electronic and thermal Free Energies -891.532636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7432 1.5675 -1.1272 7.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9989 -114.7046 -113.3012 -3.1935 1.0830 -1.5349

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