GENERAL INFO

Title: 000152437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 5
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: -778.150097013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7830 -1.9577 1.7688 8.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9578 -90.0890 -88.7068 9.4960 -0.4277 2.8698

JOB |

Energies

Energy Value Units
SCF Done: -778.150117135 Eh
Zero-point correction 0.170834 Eh
Thermal correction to Energy 0.185710 Eh
Thermal correction to Enthalpy 0.186654 Eh
Thermal correction to Gibbs Free Energy 0.128539 Eh
Sum of electronic and zero-point Energies -777.979284 Eh
Sum of electronic and thermal Energies -777.964408 Eh
Sum of electronic and thermal Enthalpies -777.963463 Eh
Sum of electronic and thermal Free Energies -778.021578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7117 -2.4530 -1.4307 8.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8801 -88.5108 -89.0922 -9.1566 -0.8544 -3.4499

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