GENERAL INFO

Title: 000017448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 5 O 1
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: -622.743231324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 11.3458 0.0019 11.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9594 -86.0879 -78.8378 0.0003 0.0516 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -622.743231308 Eh
Zero-point correction 0.210206 Eh
Thermal correction to Energy 0.224013 Eh
Thermal correction to Enthalpy 0.224957 Eh
Thermal correction to Gibbs Free Energy 0.168607 Eh
Sum of electronic and zero-point Energies -622.533025 Eh
Sum of electronic and thermal Energies -622.519219 Eh
Sum of electronic and thermal Enthalpies -622.518274 Eh
Sum of electronic and thermal Free Energies -622.574624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -11.3458 -0.0004 11.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9594 -89.5171 -78.8377 -0.0003 -0.0583 0.0031

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