GENERAL INFO

Title: 000158396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -985.827881122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6526 1.4802 -4.0704 5.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5901 -124.1473 -112.0440 3.6386 -11.1284 0.3863

JOB |

Energies

Energy Value Units
SCF Done: -985.827861912 Eh
Zero-point correction 0.212705 Eh
Thermal correction to Energy 0.230468 Eh
Thermal correction to Enthalpy 0.231413 Eh
Thermal correction to Gibbs Free Energy 0.163207 Eh
Sum of electronic and zero-point Energies -985.615157 Eh
Sum of electronic and thermal Energies -985.597394 Eh
Sum of electronic and thermal Enthalpies -985.596449 Eh
Sum of electronic and thermal Free Energies -985.664655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4597 -4.1937 1.5940 5.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7389 -119.5716 -117.9635 -9.3232 5.1205 -5.9925

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