GENERAL INFO

Title: 000047702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -871.586911592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0710 -1.9862 0.7360 6.4299

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8834 -99.5680 -97.9974 -3.6226 -7.4354 -3.3470

JOB |

Energies

Energy Value Units
SCF Done: -871.586915452 Eh
Zero-point correction 0.196470 Eh
Thermal correction to Energy 0.211923 Eh
Thermal correction to Enthalpy 0.212867 Eh
Thermal correction to Gibbs Free Energy 0.151642 Eh
Sum of electronic and zero-point Energies -871.390446 Eh
Sum of electronic and thermal Energies -871.374992 Eh
Sum of electronic and thermal Enthalpies -871.374048 Eh
Sum of electronic and thermal Free Energies -871.435273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0630 -2.1040 0.4024 6.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7926 -97.8958 -100.2647 -1.9174 -8.4758 -3.2697

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