GENERAL INFO

Title: 000101924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -665.958966170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5795 2.1546 -0.1564 4.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2063 -75.9875 -82.2420 -16.1624 0.5651 -0.5659

JOB |

Energies

Energy Value Units
SCF Done: -665.958959176 Eh
Zero-point correction 0.168924 Eh
Thermal correction to Energy 0.182001 Eh
Thermal correction to Enthalpy 0.182945 Eh
Thermal correction to Gibbs Free Energy 0.127451 Eh
Sum of electronic and zero-point Energies -665.790035 Eh
Sum of electronic and thermal Energies -665.776958 Eh
Sum of electronic and thermal Enthalpies -665.776014 Eh
Sum of electronic and thermal Free Energies -665.831508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6084 -2.1117 0.0036 4.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9657 -76.4591 -82.2819 16.5429 -0.0813 0.0077

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