GENERAL INFO

Title: 000155767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95838
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: -778.172164867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2130 4.8683 -3.4578 7.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3593 -89.4864 -90.2315 11.0890 -7.2746 2.0912

JOB |

Energies

Energy Value Units
SCF Done: -778.172191019 Eh
Zero-point correction 0.170534 Eh
Thermal correction to Energy 0.185492 Eh
Thermal correction to Enthalpy 0.186436 Eh
Thermal correction to Gibbs Free Energy 0.126659 Eh
Sum of electronic and zero-point Energies -778.001657 Eh
Sum of electronic and thermal Energies -777.986699 Eh
Sum of electronic and thermal Enthalpies -777.985755 Eh
Sum of electronic and thermal Free Energies -778.045532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8574 -5.3404 -0.0245 7.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2153 -86.6850 -88.0566 -13.4178 -0.5035 -0.1254

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