GENERAL INFO

Title: 000270614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N5OP
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: -1158.25527547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4657 -1.1824 -1.0119 1.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9876 -112.3225 -131.7328 -2.8573 1.1668 -1.1528

JOB |

Energies

Energy Value Units
SCF Done: -1158.25524300 Eh
Zero-point correction 0.314033 Eh
Thermal correction to Energy 0.334931 Eh
Thermal correction to Enthalpy 0.335876 Eh
Thermal correction to Gibbs Free Energy 0.264175 Eh
Sum of electronic and zero-point Energies -1157.941210 Eh
Sum of electronic and thermal Energies -1157.920312 Eh
Sum of electronic and thermal Enthalpies -1157.919367 Eh
Sum of electronic and thermal Free Energies -1157.991068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3786 1.1328 -1.1014 1.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7956 -112.6977 -131.5486 -1.7002 -0.9907 -0.4655

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