GENERAL INFO

Title: 000019172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -797.609686595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4015 3.7560 0.0012 9.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3278 -95.3594 -93.9035 -9.8746 -0.0115 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -797.609686621 Eh
Zero-point correction 0.213333 Eh
Thermal correction to Energy 0.229015 Eh
Thermal correction to Enthalpy 0.229959 Eh
Thermal correction to Gibbs Free Energy 0.168304 Eh
Sum of electronic and zero-point Energies -797.396354 Eh
Sum of electronic and thermal Energies -797.380672 Eh
Sum of electronic and thermal Enthalpies -797.379727 Eh
Sum of electronic and thermal Free Energies -797.441382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4288 3.6943 -0.0009 9.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3222 -95.0681 -93.9035 10.3166 -0.0081 -0.0068

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