GENERAL INFO

Title: 000097851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62382
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: -589.852865012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4317 3.7337 -1.0216 3.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2926 -79.1224 -72.3292 -2.9042 1.0004 -0.9623

JOB |

Energies

Energy Value Units
SCF Done: -589.852842351 Eh
Zero-point correction 0.159021 Eh
Thermal correction to Energy 0.170087 Eh
Thermal correction to Enthalpy 0.171032 Eh
Thermal correction to Gibbs Free Energy 0.121893 Eh
Sum of electronic and zero-point Energies -589.693821 Eh
Sum of electronic and thermal Energies -589.682755 Eh
Sum of electronic and thermal Enthalpies -589.681811 Eh
Sum of electronic and thermal Free Energies -589.730949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8683 3.2378 1.0934 3.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3119 -73.1095 -72.2576 10.6648 1.1805 1.4199

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