GENERAL INFO

Title: 000114257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 2 O 2 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: -758.340122324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8831 -0.8686 4.4368 5.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8881 -58.8320 -71.3898 -5.2583 -1.1098 -3.8827

JOB |

Energies

Energy Value Units
SCF Done: -758.340125227 Eh
Zero-point correction 0.134556 Eh
Thermal correction to Energy 0.146793 Eh
Thermal correction to Enthalpy 0.147737 Eh
Thermal correction to Gibbs Free Energy 0.096322 Eh
Sum of electronic and zero-point Energies -758.205569 Eh
Sum of electronic and thermal Energies -758.193333 Eh
Sum of electronic and thermal Enthalpies -758.192388 Eh
Sum of electronic and thermal Free Energies -758.243803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7561 1.2932 -4.4428 5.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2113 -60.6826 -70.2152 5.8263 0.3851 -3.9603

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