GENERAL INFO

Title: 000003857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 N 1 O 5 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: -890.532072355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3399 0.3461 1.9714 2.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1639 -69.9387 -66.1857 4.4959 3.2664 -6.2038

JOB |

Energies

Energy Value Units
SCF Done: -890.532046755 Eh
Zero-point correction 0.126551 Eh
Thermal correction to Energy 0.138459 Eh
Thermal correction to Enthalpy 0.139403 Eh
Thermal correction to Gibbs Free Energy 0.088570 Eh
Sum of electronic and zero-point Energies -890.405495 Eh
Sum of electronic and thermal Energies -890.393588 Eh
Sum of electronic and thermal Enthalpies -890.392644 Eh
Sum of electronic and thermal Free Energies -890.443477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3283 0.0243 2.0035 2.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7065 -68.3482 -68.1583 3.4369 4.0764 -6.6211

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