GENERAL INFO

Title: 000189946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 14 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: -740.944027383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8047 -1.6778 -3.7514 4.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1933 -58.5152 -65.8677 -3.3468 -8.4412 -3.2180

JOB |

Energies

Energy Value Units
SCF Done: -740.944000459 Eh
Zero-point correction 0.194080 Eh
Thermal correction to Energy 0.207028 Eh
Thermal correction to Enthalpy 0.207972 Eh
Thermal correction to Gibbs Free Energy 0.155242 Eh
Sum of electronic and zero-point Energies -740.749920 Eh
Sum of electronic and thermal Energies -740.736972 Eh
Sum of electronic and thermal Enthalpies -740.736028 Eh
Sum of electronic and thermal Free Energies -740.788758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9995 -1.8893 3.5464 4.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3669 -58.5686 -65.3558 3.4266 -7.9114 3.2518

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