GENERAL INFO

Title: 000097709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 8 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: -702.178939437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3291 -0.5550 0.6657 0.9271

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7475 -44.5069 -59.0544 0.3564 -3.8700 1.1224

JOB |

Energies

Energy Value Units
SCF Done: -702.178932914 Eh
Zero-point correction 0.112717 Eh
Thermal correction to Energy 0.122814 Eh
Thermal correction to Enthalpy 0.123758 Eh
Thermal correction to Gibbs Free Energy 0.077730 Eh
Sum of electronic and zero-point Energies -702.066216 Eh
Sum of electronic and thermal Energies -702.056119 Eh
Sum of electronic and thermal Enthalpies -702.055174 Eh
Sum of electronic and thermal Free Energies -702.101203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3670 0.5864 -0.6171 0.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7811 -44.6435 -58.7849 -0.6780 3.9193 2.0499

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