GENERAL INFO

Title: 000189023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117345
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: -1023.14465072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7881 2.0561 0.2337 6.1469

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6039 -106.5051 -109.9515 3.8515 -3.7287 -5.6481

JOB |

Energies

Energy Value Units
SCF Done: -1023.14465207 Eh
Zero-point correction 0.227963 Eh
Thermal correction to Energy 0.245965 Eh
Thermal correction to Enthalpy 0.246909 Eh
Thermal correction to Gibbs Free Energy 0.180037 Eh
Sum of electronic and zero-point Energies -1022.916689 Eh
Sum of electronic and thermal Energies -1022.898687 Eh
Sum of electronic and thermal Enthalpies -1022.897743 Eh
Sum of electronic and thermal Free Energies -1022.964616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7720 -2.1090 0.1281 6.1465

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2070 -111.2295 -106.6381 2.2917 6.5447 4.9492

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