GENERAL INFO

Title: 000257697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO4
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: -703.178955689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6823 -3.3979 -0.1525 7.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1093 -83.7698 -83.0079 -20.2194 0.4437 -0.5900

JOB |

Energies

Energy Value Units
SCF Done: -703.178949124 Eh
Zero-point correction 0.169272 Eh
Thermal correction to Energy 0.182498 Eh
Thermal correction to Enthalpy 0.183442 Eh
Thermal correction to Gibbs Free Energy 0.129667 Eh
Sum of electronic and zero-point Energies -703.009677 Eh
Sum of electronic and thermal Energies -702.996451 Eh
Sum of electronic and thermal Enthalpies -702.995507 Eh
Sum of electronic and thermal Free Energies -703.049282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0068 -4.4876 -0.0030 7.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5061 -90.1454 -83.0271 17.4693 -0.0124 -0.0094

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