GENERAL INFO

Title: 000178368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 10 N 1 O 3 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: -741.430219749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1681 -0.8844 0.3971 0.9839

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1317 -54.3539 -62.7296 0.5729 -0.8066 6.5644

JOB |

Energies

Energy Value Units
SCF Done: -741.430236694 Eh
Zero-point correction 0.140957 Eh
Thermal correction to Energy 0.152306 Eh
Thermal correction to Enthalpy 0.153250 Eh
Thermal correction to Gibbs Free Energy 0.103902 Eh
Sum of electronic and zero-point Energies -741.289280 Eh
Sum of electronic and thermal Energies -741.277931 Eh
Sum of electronic and thermal Enthalpies -741.276986 Eh
Sum of electronic and thermal Free Energies -741.326335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2761 0.8627 -0.3844 0.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9870 -54.5843 -62.5570 -0.0752 0.0842 6.7894

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