GENERAL INFO

Title: 000247180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO3
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: -626.837050745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1270 0.6026 -0.0056 3.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2503 -84.4483 -75.2754 -8.1801 0.0432 0.0475

JOB |

Energies

Energy Value Units
SCF Done: -626.837045461 Eh
Zero-point correction 0.144825 Eh
Thermal correction to Energy 0.155268 Eh
Thermal correction to Enthalpy 0.156212 Eh
Thermal correction to Gibbs Free Energy 0.108550 Eh
Sum of electronic and zero-point Energies -626.692220 Eh
Sum of electronic and thermal Energies -626.681778 Eh
Sum of electronic and thermal Enthalpies -626.680833 Eh
Sum of electronic and thermal Free Energies -626.728495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1071 0.6981 -0.0032 3.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1991 -84.9510 -75.2749 -7.5009 0.0145 0.0116

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