GENERAL INFO

Title: 000097571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -1082.84989856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5586 -4.3836 0.7263 10.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4542 -103.9570 -95.4381 10.3456 -2.1996 -1.6666

JOB |

Energies

Energy Value Units
SCF Done: -1082.84993190 Eh
Zero-point correction 0.186351 Eh
Thermal correction to Energy 0.201237 Eh
Thermal correction to Enthalpy 0.202181 Eh
Thermal correction to Gibbs Free Energy 0.141783 Eh
Sum of electronic and zero-point Energies -1082.663581 Eh
Sum of electronic and thermal Energies -1082.648695 Eh
Sum of electronic and thermal Enthalpies -1082.647751 Eh
Sum of electronic and thermal Free Energies -1082.708149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8114 -3.8145 0.5487 10.5411

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6119 -104.7096 -95.8536 10.0905 -4.5173 0.6497

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