GENERAL INFO

Title: 000097396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 5 O 4
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: -963.570067652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2638 2.5119 0.6435 4.1685

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1207 -142.0630 -104.6919 0.4773 -2.9051 -12.6479

JOB |

Energies

Energy Value Units
SCF Done: -963.570057611 Eh
Zero-point correction 0.264916 Eh
Thermal correction to Energy 0.284356 Eh
Thermal correction to Enthalpy 0.285300 Eh
Thermal correction to Gibbs Free Energy 0.214355 Eh
Sum of electronic and zero-point Energies -963.305142 Eh
Sum of electronic and thermal Energies -963.285702 Eh
Sum of electronic and thermal Enthalpies -963.284758 Eh
Sum of electronic and thermal Free Energies -963.355702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3172 -2.5147 -0.2222 4.1685

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5842 -145.1630 -102.0155 -0.7393 2.9855 -7.0498

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