GENERAL INFO

Title: 000150667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99798
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: -1023.14162619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2154 1.6725 -0.5315 4.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2088 -114.1639 -110.3998 23.1728 -7.6841 0.3341

JOB |

Energies

Energy Value Units
SCF Done: -1023.14160713 Eh
Zero-point correction 0.228185 Eh
Thermal correction to Energy 0.245750 Eh
Thermal correction to Enthalpy 0.246694 Eh
Thermal correction to Gibbs Free Energy 0.181303 Eh
Sum of electronic and zero-point Energies -1022.913423 Eh
Sum of electronic and thermal Energies -1022.895857 Eh
Sum of electronic and thermal Enthalpies -1022.894913 Eh
Sum of electronic and thermal Free Energies -1022.960304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1994 -1.6400 -0.7235 4.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0184 -114.0550 -110.1254 22.7190 7.9056 -0.0408

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