GENERAL INFO

Title: 000295952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO6
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: -852.177757323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9524 1.8562 1.0049 4.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8668 -77.7257 -95.8584 -3.0204 3.3688 -2.7862

JOB |

Energies

Energy Value Units
SCF Done: -852.177752362 Eh
Zero-point correction 0.153230 Eh
Thermal correction to Energy 0.167972 Eh
Thermal correction to Enthalpy 0.168916 Eh
Thermal correction to Gibbs Free Energy 0.109998 Eh
Sum of electronic and zero-point Energies -852.024523 Eh
Sum of electronic and thermal Energies -852.009780 Eh
Sum of electronic and thermal Enthalpies -852.008836 Eh
Sum of electronic and thermal Free Energies -852.067755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7662 2.0512 -1.2981 4.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9752 -77.8539 -95.7002 4.8212 3.0445 1.5586

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