GENERAL INFO

Title: 000121985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92152
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: -871.511624407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6303 -3.5229 -1.3412 4.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4893 -95.4945 -101.7990 14.9835 -8.3511 -1.9098

JOB |

Energies

Energy Value Units
SCF Done: -871.511596987 Eh
Zero-point correction 0.196624 Eh
Thermal correction to Energy 0.211451 Eh
Thermal correction to Enthalpy 0.212395 Eh
Thermal correction to Gibbs Free Energy 0.152067 Eh
Sum of electronic and zero-point Energies -871.314973 Eh
Sum of electronic and thermal Energies -871.300146 Eh
Sum of electronic and thermal Enthalpies -871.299202 Eh
Sum of electronic and thermal Free Energies -871.359530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4378 -3.8241 -0.4224 4.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1215 -98.5534 -100.0264 11.5299 -12.1929 -2.9435

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