GENERAL INFO

Title: 000154731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 N 3 O 6
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: -1151.66383261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0127 -4.6318 -0.0093 4.6319

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7418 -137.2804 -128.6757 21.5273 -0.0990 0.0258

JOB |

Energies

Energy Value Units
SCF Done: -1151.66382201 Eh
Zero-point correction 0.194441 Eh
Thermal correction to Energy 0.210580 Eh
Thermal correction to Enthalpy 0.211525 Eh
Thermal correction to Gibbs Free Energy 0.149674 Eh
Sum of electronic and zero-point Energies -1151.469381 Eh
Sum of electronic and thermal Energies -1151.453242 Eh
Sum of electronic and thermal Enthalpies -1151.452297 Eh
Sum of electronic and thermal Free Energies -1151.514148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1826 -4.6281 -0.0093 4.6317

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2622 -135.5514 -128.6757 20.0240 -0.1000 0.0231

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