GENERAL INFO

Title: 000186385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -1118.61396946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0624 -6.6049 -4.2942 8.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5010 -139.2745 -106.7112 22.1704 12.4677 -1.5932

JOB |

Energies

Energy Value Units
SCF Done: -1118.61389639 Eh
Zero-point correction 0.273944 Eh
Thermal correction to Energy 0.295987 Eh
Thermal correction to Enthalpy 0.296931 Eh
Thermal correction to Gibbs Free Energy 0.220300 Eh
Sum of electronic and zero-point Energies -1118.339952 Eh
Sum of electronic and thermal Energies -1118.317910 Eh
Sum of electronic and thermal Enthalpies -1118.316966 Eh
Sum of electronic and thermal Free Energies -1118.393597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1681 8.0024 1.6431 8.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8677 -133.3975 -123.3159 34.7499 -0.0572 -3.2494

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