GENERAL INFO

Title: 000285266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O4
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: -796.318319534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9132 -3.4614 -0.1174 8.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9234 -93.2037 -94.7808 -1.8571 -0.7369 0.7793

JOB |

Energies

Energy Value Units
SCF Done: -796.318273367 Eh
Zero-point correction 0.192253 Eh
Thermal correction to Energy 0.205890 Eh
Thermal correction to Enthalpy 0.206835 Eh
Thermal correction to Gibbs Free Energy 0.150794 Eh
Sum of electronic and zero-point Energies -796.126021 Eh
Sum of electronic and thermal Energies -796.112383 Eh
Sum of electronic and thermal Enthalpies -796.111439 Eh
Sum of electronic and thermal Free Energies -796.167480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7809 3.7510 0.0475 8.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2727 -93.0048 -94.8246 -1.8956 0.6011 -0.7446

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