GENERAL INFO

Title: 000266778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165648
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: -626.725664107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3336 1.0186 0.0064 3.4858

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4603 -70.7960 -76.2851 -7.4054 -0.0884 0.0646

JOB |

Energies

Energy Value Units
SCF Done: -626.725659288 Eh
Zero-point correction 0.141206 Eh
Thermal correction to Energy 0.152800 Eh
Thermal correction to Enthalpy 0.153744 Eh
Thermal correction to Gibbs Free Energy 0.102218 Eh
Sum of electronic and zero-point Energies -626.584453 Eh
Sum of electronic and thermal Energies -626.572859 Eh
Sum of electronic and thermal Enthalpies -626.571915 Eh
Sum of electronic and thermal Free Energies -626.623441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3579 -0.9354 0.0010 3.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6217 -71.1433 -76.2865 7.9952 -0.0190 0.0174

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