GENERAL INFO

Title: 000275971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13N3O4
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: -738.707022008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8166 1.7351 0.6003 2.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0227 -82.1345 -88.2692 11.3842 3.0789 2.9697

JOB |

Energies

Energy Value Units
SCF Done: -738.706999475 Eh
Zero-point correction 0.208448 Eh
Thermal correction to Energy 0.224945 Eh
Thermal correction to Enthalpy 0.225890 Eh
Thermal correction to Gibbs Free Energy 0.161637 Eh
Sum of electronic and zero-point Energies -738.498552 Eh
Sum of electronic and thermal Energies -738.482054 Eh
Sum of electronic and thermal Enthalpies -738.481110 Eh
Sum of electronic and thermal Free Energies -738.545362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1172 -1.0433 -1.3048 2.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9100 -89.2147 -86.3534 -5.3822 -7.2741 1.4700

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