GENERAL INFO

Title: 000167794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103275
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: -589.954499522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4598 1.4032 0.4544 3.7610

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4095 -64.2066 -73.0068 1.5322 0.8031 2.1392

JOB |

Energies

Energy Value Units
SCF Done: -589.954491404 Eh
Zero-point correction 0.159946 Eh
Thermal correction to Energy 0.171542 Eh
Thermal correction to Enthalpy 0.172486 Eh
Thermal correction to Gibbs Free Energy 0.121303 Eh
Sum of electronic and zero-point Energies -589.794546 Eh
Sum of electronic and thermal Energies -589.782950 Eh
Sum of electronic and thermal Enthalpies -589.782006 Eh
Sum of electronic and thermal Free Energies -589.833188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3633 -1.6829 0.0236 3.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5570 -63.2118 -73.5075 2.1521 -0.0384 0.0680

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