GENERAL INFO

Title: 000123198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91511
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: -740.921010213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1659 -3.0557 3.1601 4.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4016 -68.1888 -61.5267 -0.0930 -0.0006 7.2822

JOB |

Energies

Energy Value Units
SCF Done: -740.921018428 Eh
Zero-point correction 0.193214 Eh
Thermal correction to Energy 0.206329 Eh
Thermal correction to Enthalpy 0.207273 Eh
Thermal correction to Gibbs Free Energy 0.154988 Eh
Sum of electronic and zero-point Energies -740.727804 Eh
Sum of electronic and thermal Energies -740.714690 Eh
Sum of electronic and thermal Enthalpies -740.713745 Eh
Sum of electronic and thermal Free Energies -740.766030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2589 2.3664 3.6985 4.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3902 -64.3704 -65.2306 -0.2067 -0.0125 -7.6393

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