GENERAL INFO

Title: 000094726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 3
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: -627.917765758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6575 2.3211 -0.0038 4.3318

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4662 -73.5659 -75.2774 -10.3972 -0.0457 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -627.917761284 Eh
Zero-point correction 0.164329 Eh
Thermal correction to Energy 0.176406 Eh
Thermal correction to Enthalpy 0.177351 Eh
Thermal correction to Gibbs Free Energy 0.124722 Eh
Sum of electronic and zero-point Energies -627.753432 Eh
Sum of electronic and thermal Energies -627.741355 Eh
Sum of electronic and thermal Enthalpies -627.740411 Eh
Sum of electronic and thermal Free Energies -627.793040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6863 -2.2751 0.0042 4.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6900 -73.9408 -75.2772 10.4534 0.0018 0.0052

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