GENERAL INFO

Title: 000000940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -912.429851712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2360 2.2482 1.4155 5.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5355 -73.9521 -104.8023 -2.9218 1.0762 3.0378

JOB |

Energies

Energy Value Units
SCF Done: -912.429841689 Eh
Zero-point correction 0.259823 Eh
Thermal correction to Energy 0.276639 Eh
Thermal correction to Enthalpy 0.277583 Eh
Thermal correction to Gibbs Free Energy 0.214833 Eh
Sum of electronic and zero-point Energies -912.170019 Eh
Sum of electronic and thermal Energies -912.153203 Eh
Sum of electronic and thermal Enthalpies -912.152258 Eh
Sum of electronic and thermal Free Energies -912.215008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4070 2.1985 -1.1777 4.2224

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5267 -74.1810 -105.0761 2.7510 0.1606 -1.5741

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