GENERAL INFO

Title: 000129495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 7
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: -1023.03011066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1548 -2.0787 -5.7685 6.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2333 -110.3750 -111.7234 -12.3857 19.1571 6.4899

JOB |

Energies

Energy Value Units
SCF Done: -1023.03005169 Eh
Zero-point correction 0.224042 Eh
Thermal correction to Energy 0.242134 Eh
Thermal correction to Enthalpy 0.243079 Eh
Thermal correction to Gibbs Free Energy 0.174583 Eh
Sum of electronic and zero-point Energies -1022.806010 Eh
Sum of electronic and thermal Energies -1022.787917 Eh
Sum of electronic and thermal Enthalpies -1022.786973 Eh
Sum of electronic and thermal Free Energies -1022.855469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2656 -1.9317 5.7572 6.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3874 -115.1036 -105.5855 21.1595 -7.0786 1.4769

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