GENERAL INFO

Title: 000120985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 10 N 1 O 4 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: -816.553236516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3128 -1.4242 0.0779 1.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8506 -67.2420 -54.0702 -15.5334 0.3832 0.4364

JOB |

Energies

Energy Value Units
SCF Done: -816.553218346 Eh
Zero-point correction 0.144260 Eh
Thermal correction to Energy 0.156387 Eh
Thermal correction to Enthalpy 0.157331 Eh
Thermal correction to Gibbs Free Energy 0.104941 Eh
Sum of electronic and zero-point Energies -816.408958 Eh
Sum of electronic and thermal Energies -816.396831 Eh
Sum of electronic and thermal Enthalpies -816.395887 Eh
Sum of electronic and thermal Free Energies -816.448278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2538 -1.4327 0.1247 1.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4541 -68.6396 -54.1189 -14.9793 0.8464 0.9601

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