GENERAL INFO

Title: 000056998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 5 O 3
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: -966.914632100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7131 2.9644 1.9768 7.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4412 -121.4981 -115.8032 11.5542 0.6886 -0.6392

JOB |

Energies

Energy Value Units
SCF Done: -966.914626961 Eh
Zero-point correction 0.315391 Eh
Thermal correction to Energy 0.337012 Eh
Thermal correction to Enthalpy 0.337956 Eh
Thermal correction to Gibbs Free Energy 0.263120 Eh
Sum of electronic and zero-point Energies -966.599236 Eh
Sum of electronic and thermal Energies -966.577615 Eh
Sum of electronic and thermal Enthalpies -966.576671 Eh
Sum of electronic and thermal Free Energies -966.651507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6358 3.1633 -1.9288 7.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1913 -121.4293 -115.6481 -11.0888 -0.1627 -0.0080

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