GENERAL INFO

Title: 000030764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -1157.69705594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8442 -2.7131 0.1791 3.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3880 -142.9878 -135.3118 -1.6487 6.7400 -2.7840

JOB |

Energies

Energy Value Units
SCF Done: -1157.69707422 Eh
Zero-point correction 0.301354 Eh
Thermal correction to Energy 0.324800 Eh
Thermal correction to Enthalpy 0.325744 Eh
Thermal correction to Gibbs Free Energy 0.246426 Eh
Sum of electronic and zero-point Energies -1157.395720 Eh
Sum of electronic and thermal Energies -1157.372274 Eh
Sum of electronic and thermal Enthalpies -1157.371330 Eh
Sum of electronic and thermal Free Energies -1157.450648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2740 -3.7178 0.1931 3.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5508 -125.7203 -136.2179 10.2396 5.2179 4.0154

Report data Creative Commons License
This HTML file Creative Commons License