GENERAL INFO

Title: 000294478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186234
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: -626.845634482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9703 4.6290 0.2311 8.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2990 -73.5744 -75.3697 -3.5784 -0.2977 -0.0145

JOB |

Energies

Energy Value Units
SCF Done: -626.845646168 Eh
Zero-point correction 0.144288 Eh
Thermal correction to Energy 0.155042 Eh
Thermal correction to Enthalpy 0.155986 Eh
Thermal correction to Gibbs Free Energy 0.107338 Eh
Sum of electronic and zero-point Energies -626.701358 Eh
Sum of electronic and thermal Energies -626.690604 Eh
Sum of electronic and thermal Enthalpies -626.689660 Eh
Sum of electronic and thermal Free Energies -626.738308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8314 -4.8371 0.0000 8.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2032 -73.7357 -75.3644 3.8962 0.0024 0.0030

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