GENERAL INFO

Title: 000174674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 3 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: -929.288909922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1418 -5.9351 0.1268 5.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0737 -103.0612 -106.2435 -17.0800 -14.1098 -4.6522

JOB |

Energies

Energy Value Units
SCF Done: -929.288920612 Eh
Zero-point correction 0.257465 Eh
Thermal correction to Energy 0.275618 Eh
Thermal correction to Enthalpy 0.276562 Eh
Thermal correction to Gibbs Free Energy 0.208680 Eh
Sum of electronic and zero-point Energies -929.031456 Eh
Sum of electronic and thermal Energies -929.013302 Eh
Sum of electronic and thermal Enthalpies -929.012358 Eh
Sum of electronic and thermal Free Energies -929.080241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2321 5.9330 -0.0740 5.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3503 -105.4688 -106.8501 17.4846 13.7855 -6.0232

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