GENERAL INFO

Title: 000073188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 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: -776.152916264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5165 -4.2403 0.6869 6.2330

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3814 -57.3363 -62.8950 0.4515 -4.1557 -3.3236

JOB |

Energies

Energy Value Units
SCF Done: -776.152923767 Eh
Zero-point correction 0.095915 Eh
Thermal correction to Energy 0.105414 Eh
Thermal correction to Enthalpy 0.106359 Eh
Thermal correction to Gibbs Free Energy 0.061079 Eh
Sum of electronic and zero-point Energies -776.057008 Eh
Sum of electronic and thermal Energies -776.047509 Eh
Sum of electronic and thermal Enthalpies -776.046565 Eh
Sum of electronic and thermal Free Energies -776.091844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3356 -3.8140 -2.3464 6.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6801 -55.9987 -63.0115 6.6335 -4.5719 1.9814

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