GENERAL INFO

Title: 000191397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 1 O 6 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: -1117.85452057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2601 1.0266 0.9067 1.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1194 -82.2557 -89.5293 -7.6048 -3.5528 -3.6648

JOB |

Energies

Energy Value Units
SCF Done: -1117.85450941 Eh
Zero-point correction 0.153633 Eh
Thermal correction to Energy 0.168813 Eh
Thermal correction to Enthalpy 0.169757 Eh
Thermal correction to Gibbs Free Energy 0.111076 Eh
Sum of electronic and zero-point Energies -1117.700876 Eh
Sum of electronic and thermal Energies -1117.685696 Eh
Sum of electronic and thermal Enthalpies -1117.684752 Eh
Sum of electronic and thermal Free Energies -1117.743433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8235 -1.3471 -0.9862 1.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0367 -94.2596 -90.2097 17.7903 2.3538 -2.3186

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