GENERAL INFO

Title: 000190548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3 O 4
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: -1006.29954641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0454 -0.8598 1.3486 5.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5757 -122.0433 -127.3173 -0.2737 11.8834 8.0030

JOB |

Energies

Energy Value Units
SCF Done: -1006.29953262 Eh
Zero-point correction 0.275886 Eh
Thermal correction to Energy 0.295316 Eh
Thermal correction to Enthalpy 0.296260 Eh
Thermal correction to Gibbs Free Energy 0.223355 Eh
Sum of electronic and zero-point Energies -1006.023647 Eh
Sum of electronic and thermal Energies -1006.004217 Eh
Sum of electronic and thermal Enthalpies -1006.003273 Eh
Sum of electronic and thermal Free Energies -1006.076178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0720 1.5099 0.0802 5.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6167 -132.0294 -115.8976 -7.9474 -6.6297 -2.7700

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