GENERAL INFO

Title: 000224172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O5
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: -871.591588181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1352 -4.5986 -0.0852 6.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1397 -91.2693 -96.9485 1.4420 0.4027 0.3265

JOB |

Energies

Energy Value Units
SCF Done: -871.591590405 Eh
Zero-point correction 0.194649 Eh
Thermal correction to Energy 0.210188 Eh
Thermal correction to Enthalpy 0.211133 Eh
Thermal correction to Gibbs Free Energy 0.150624 Eh
Sum of electronic and zero-point Energies -871.396941 Eh
Sum of electronic and thermal Energies -871.381402 Eh
Sum of electronic and thermal Enthalpies -871.380458 Eh
Sum of electronic and thermal Free Energies -871.440966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1633 4.5678 -0.0027 6.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6453 -91.8177 -96.9576 -1.0657 0.0097 -0.0232

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