GENERAL INFO

Title: 000149606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 O 4
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: -759.531098954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0437 3.7086 -1.0224 6.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8663 -102.6859 -89.9174 3.3426 -7.8654 -6.1961

JOB |

Energies

Energy Value Units
SCF Done: -759.531112629 Eh
Zero-point correction 0.207914 Eh
Thermal correction to Energy 0.222758 Eh
Thermal correction to Enthalpy 0.223702 Eh
Thermal correction to Gibbs Free Energy 0.164862 Eh
Sum of electronic and zero-point Energies -759.323199 Eh
Sum of electronic and thermal Energies -759.308355 Eh
Sum of electronic and thermal Enthalpies -759.307411 Eh
Sum of electronic and thermal Free Energies -759.366251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9616 -3.7472 -1.2570 6.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0910 -103.6328 -89.5795 2.4973 8.0200 5.2350

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