GENERAL INFO

Title: 000017823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11450
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: -589.958112608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1206 -1.0809 -0.5255 4.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9047 -60.5597 -73.0383 4.1296 -0.6956 2.4159

JOB |

Energies

Energy Value Units
SCF Done: -589.958110833 Eh
Zero-point correction 0.160670 Eh
Thermal correction to Energy 0.172099 Eh
Thermal correction to Enthalpy 0.173043 Eh
Thermal correction to Gibbs Free Energy 0.123576 Eh
Sum of electronic and zero-point Energies -589.797441 Eh
Sum of electronic and thermal Energies -589.786012 Eh
Sum of electronic and thermal Enthalpies -589.785068 Eh
Sum of electronic and thermal Free Energies -589.834534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1300 -1.1682 0.0053 4.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1719 -59.9514 -73.6276 -3.6739 -0.0154 -0.0092

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