GENERAL INFO

Title: 000096669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: -818.166772197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3997 -0.3004 2.6540 2.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4223 -67.8218 -85.2516 -0.0843 1.4390 0.9749

JOB |

Energies

Energy Value Units
SCF Done: -818.166794865 Eh
Zero-point correction 0.225812 Eh
Thermal correction to Energy 0.240856 Eh
Thermal correction to Enthalpy 0.241800 Eh
Thermal correction to Gibbs Free Energy 0.183971 Eh
Sum of electronic and zero-point Energies -817.940983 Eh
Sum of electronic and thermal Energies -817.925939 Eh
Sum of electronic and thermal Enthalpies -817.924994 Eh
Sum of electronic and thermal Free Energies -817.982824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3430 0.3499 -2.6555 2.7003

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6948 -67.5436 -84.9348 0.1312 0.7633 1.5985

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