GENERAL INFO

Title: 000030449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -796.363829779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2741 0.9926 -0.9067 2.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1001 -85.6986 -93.6397 -14.4465 1.6253 4.4020

JOB |

Energies

Energy Value Units
SCF Done: -796.363822572 Eh
Zero-point correction 0.190831 Eh
Thermal correction to Energy 0.205172 Eh
Thermal correction to Enthalpy 0.206116 Eh
Thermal correction to Gibbs Free Energy 0.148182 Eh
Sum of electronic and zero-point Energies -796.172991 Eh
Sum of electronic and thermal Energies -796.158651 Eh
Sum of electronic and thermal Enthalpies -796.157707 Eh
Sum of electronic and thermal Free Energies -796.215641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2782 -0.9528 0.9386 2.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8888 -86.1736 -93.6269 15.0383 -1.2001 4.2293

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