GENERAL INFO

Title: 000069481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 4 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: -907.344346061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0081 -4.0668 0.8394 8.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9194 -98.6665 -103.9786 -0.4504 -4.8577 3.2994

JOB |

Energies

Energy Value Units
SCF Done: -907.344335348 Eh
Zero-point correction 0.240903 Eh
Thermal correction to Energy 0.259015 Eh
Thermal correction to Enthalpy 0.259960 Eh
Thermal correction to Gibbs Free Energy 0.193085 Eh
Sum of electronic and zero-point Energies -907.103432 Eh
Sum of electronic and thermal Energies -907.085320 Eh
Sum of electronic and thermal Enthalpies -907.084376 Eh
Sum of electronic and thermal Free Energies -907.151251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1331 -7.0182 -0.1262 8.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6208 -99.4220 -102.4248 -2.2890 -3.4342 6.2443

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