GENERAL INFO

Title: 000245861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NO4
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: -627.083184294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0831 -0.1827 -1.9765 2.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6525 -86.1286 -71.1749 0.4375 -3.5435 0.3060

JOB |

Energies

Energy Value Units
SCF Done: -627.083182607 Eh
Zero-point correction 0.158979 Eh
Thermal correction to Energy 0.170813 Eh
Thermal correction to Enthalpy 0.171757 Eh
Thermal correction to Gibbs Free Energy 0.117740 Eh
Sum of electronic and zero-point Energies -626.924204 Eh
Sum of electronic and thermal Energies -626.912370 Eh
Sum of electronic and thermal Enthalpies -626.911426 Eh
Sum of electronic and thermal Free Energies -626.965443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0801 -0.1429 1.9829 2.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4103 -86.1392 -71.2527 -0.3600 -3.4305 -0.0677

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