GENERAL INFO

Title: 000101518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 5 O 5
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: -1076.65253109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8816 -0.8868 -1.0391 5.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0052 -133.7556 -130.3110 -10.0544 -7.8692 -5.1471

JOB |

Energies

Energy Value Units
SCF Done: -1076.65251565 Eh
Zero-point correction 0.272930 Eh
Thermal correction to Energy 0.292803 Eh
Thermal correction to Enthalpy 0.293747 Eh
Thermal correction to Gibbs Free Energy 0.223049 Eh
Sum of electronic and zero-point Energies -1076.379585 Eh
Sum of electronic and thermal Energies -1076.359713 Eh
Sum of electronic and thermal Enthalpies -1076.358769 Eh
Sum of electronic and thermal Free Energies -1076.429467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8964 -0.8612 0.9900 5.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1966 -133.5424 -130.7250 9.8980 -7.4653 5.3257

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