GENERAL INFO

Title: 000007495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -589.856028701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2594 -1.0018 0.4474 7.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9832 -65.9989 -70.9403 -6.6566 -0.6520 -0.3223

JOB |

Energies

Energy Value Units
SCF Done: -589.856014401 Eh
Zero-point correction 0.159542 Eh
Thermal correction to Energy 0.170601 Eh
Thermal correction to Enthalpy 0.171546 Eh
Thermal correction to Gibbs Free Energy 0.121938 Eh
Sum of electronic and zero-point Energies -589.696472 Eh
Sum of electronic and thermal Energies -589.685413 Eh
Sum of electronic and thermal Enthalpies -589.684469 Eh
Sum of electronic and thermal Free Energies -589.734077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2805 -0.9452 0.0014 7.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0532 -66.1229 -70.9002 -6.6227 -0.0046 0.0166

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