GENERAL INFO

Title: 000100130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -1025.56991641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6924 1.2589 -0.1637 2.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9075 -101.2418 -122.2531 -7.2062 2.0408 -3.7063

JOB |

Energies

Energy Value Units
SCF Done: -1025.56991726 Eh
Zero-point correction 0.271464 Eh
Thermal correction to Energy 0.292037 Eh
Thermal correction to Enthalpy 0.292981 Eh
Thermal correction to Gibbs Free Energy 0.220112 Eh
Sum of electronic and zero-point Energies -1025.298453 Eh
Sum of electronic and thermal Energies -1025.277881 Eh
Sum of electronic and thermal Enthalpies -1025.276936 Eh
Sum of electronic and thermal Free Energies -1025.349805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0336 -0.5300 0.2427 2.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4161 -97.6494 -122.5567 0.8159 -0.0702 -3.2043

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