GENERAL INFO

Title: 000097586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62935
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: -741.435013062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7402 -0.8038 0.4418 1.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6300 -63.0548 -51.0499 -5.3760 -0.1834 -0.8799

JOB |

Energies

Energy Value Units
SCF Done: -741.435007247 Eh
Zero-point correction 0.139700 Eh
Thermal correction to Energy 0.151198 Eh
Thermal correction to Enthalpy 0.152142 Eh
Thermal correction to Gibbs Free Energy 0.103624 Eh
Sum of electronic and zero-point Energies -741.295307 Eh
Sum of electronic and thermal Energies -741.283809 Eh
Sum of electronic and thermal Enthalpies -741.282865 Eh
Sum of electronic and thermal Free Energies -741.331383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7800 0.6753 0.5702 1.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7199 -52.0224 -61.9762 1.8315 5.2449 -3.4386

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