GENERAL INFO

Title: 000176112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 2 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: -1137.20678445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7201 -2.8828 0.1166 5.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2217 -99.0992 -103.0389 -2.8748 -5.5214 4.1201

JOB |

Energies

Energy Value Units
SCF Done: -1137.20681238 Eh
Zero-point correction 0.194229 Eh
Thermal correction to Energy 0.211303 Eh
Thermal correction to Enthalpy 0.212247 Eh
Thermal correction to Gibbs Free Energy 0.148077 Eh
Sum of electronic and zero-point Energies -1137.012583 Eh
Sum of electronic and thermal Energies -1136.995509 Eh
Sum of electronic and thermal Enthalpies -1136.994565 Eh
Sum of electronic and thermal Free Energies -1137.058735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8519 2.6511 -0.1871 5.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0720 -97.2363 -104.0044 2.4186 5.3491 3.9712

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