GENERAL INFO

Title: 000003768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 O 7
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: -1155.65330527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0353 5.0096 5.6727 8.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8144 -110.8745 -127.6072 -21.0518 -9.7448 4.7341

JOB |

Energies

Energy Value Units
SCF Done: -1155.65332655 Eh
Zero-point correction 0.276279 Eh
Thermal correction to Energy 0.297837 Eh
Thermal correction to Enthalpy 0.298781 Eh
Thermal correction to Gibbs Free Energy 0.222886 Eh
Sum of electronic and zero-point Energies -1155.377048 Eh
Sum of electronic and thermal Energies -1155.355489 Eh
Sum of electronic and thermal Enthalpies -1155.354545 Eh
Sum of electronic and thermal Free Energies -1155.430440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9227 -5.4051 -5.3809 8.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3421 -109.9124 -128.4295 19.9003 6.9178 3.6465

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