GENERAL INFO

Title: 000184185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 O 5
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: -986.976821357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7542 -1.3776 -0.1415 3.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0291 -110.9021 -103.3079 -9.0072 1.9831 1.5701

JOB |

Energies

Energy Value Units
SCF Done: -986.976847874 Eh
Zero-point correction 0.233989 Eh
Thermal correction to Energy 0.252522 Eh
Thermal correction to Enthalpy 0.253466 Eh
Thermal correction to Gibbs Free Energy 0.185623 Eh
Sum of electronic and zero-point Energies -986.742859 Eh
Sum of electronic and thermal Energies -986.724326 Eh
Sum of electronic and thermal Enthalpies -986.723382 Eh
Sum of electronic and thermal Free Energies -986.791224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8118 1.0088 -0.7609 3.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0003 -110.2725 -104.7078 -8.0815 3.3824 3.5897

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