GENERAL INFO

Title: 000292105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17N3O7
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: -1042.65730545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0540 3.0941 -0.0485 3.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8972 -114.1013 -111.7638 -5.0405 0.5667 -0.1952

JOB |

Energies

Energy Value Units
SCF Done: -1042.65732785 Eh
Zero-point correction 0.280565 Eh
Thermal correction to Energy 0.301314 Eh
Thermal correction to Enthalpy 0.302258 Eh
Thermal correction to Gibbs Free Energy 0.229497 Eh
Sum of electronic and zero-point Energies -1042.376762 Eh
Sum of electronic and thermal Energies -1042.356014 Eh
Sum of electronic and thermal Enthalpies -1042.355070 Eh
Sum of electronic and thermal Free Energies -1042.427831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1284 -3.0676 0.0564 3.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8111 -113.5760 -111.8532 -4.4460 -0.8085 0.2958

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