GENERAL INFO

Title: 000176133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 5 O 8
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: -1492.12637562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2258 -6.2066 -0.0805 6.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.3301 -170.6398 -181.1008 0.7333 5.9321 5.9352

JOB |

Energies

Energy Value Units
SCF Done: -1492.12637355 Eh
Zero-point correction 0.308970 Eh
Thermal correction to Energy 0.335735 Eh
Thermal correction to Enthalpy 0.336679 Eh
Thermal correction to Gibbs Free Energy 0.249972 Eh
Sum of electronic and zero-point Energies -1491.817403 Eh
Sum of electronic and thermal Energies -1491.790639 Eh
Sum of electronic and thermal Enthalpies -1491.789695 Eh
Sum of electronic and thermal Free Energies -1491.876401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3011 4.6244 -3.0087 6.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.3092 -180.4089 -173.1591 -11.9842 -0.5662 -7.3488

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