GENERAL INFO

Title: 000011016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 3 O 1 P 1
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: -815.686137428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6131 -0.7521 2.4195 2.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1402 -65.4999 -83.0422 0.6294 -2.5484 0.6004

JOB |

Energies

Energy Value Units
SCF Done: -815.686102814 Eh
Zero-point correction 0.180992 Eh
Thermal correction to Energy 0.193678 Eh
Thermal correction to Enthalpy 0.194622 Eh
Thermal correction to Gibbs Free Energy 0.140533 Eh
Sum of electronic and zero-point Energies -815.505111 Eh
Sum of electronic and thermal Energies -815.492425 Eh
Sum of electronic and thermal Enthalpies -815.491481 Eh
Sum of electronic and thermal Free Energies -815.545569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5305 0.5792 -2.4855 2.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0208 -65.5273 -82.6054 -0.4403 1.9623 -0.6946

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