GENERAL INFO

Title: 000073529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 5 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: -1114.75298231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6167 5.0779 2.9977 6.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9364 -129.7304 -125.4301 2.9902 17.6456 3.4040

JOB |

Energies

Energy Value Units
SCF Done: -1114.75301324 Eh
Zero-point correction 0.280181 Eh
Thermal correction to Energy 0.300442 Eh
Thermal correction to Enthalpy 0.301387 Eh
Thermal correction to Gibbs Free Energy 0.229209 Eh
Sum of electronic and zero-point Energies -1114.472832 Eh
Sum of electronic and thermal Energies -1114.452571 Eh
Sum of electronic and thermal Enthalpies -1114.451627 Eh
Sum of electronic and thermal Free Energies -1114.523804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8135 -5.7548 0.9894 6.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6225 -127.8906 -128.2784 7.3822 -15.3981 -3.5907

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