GENERAL INFO

Title: 000255497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O7
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: -1097.93138572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4061 4.7972 -3.6842 6.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4168 -133.0771 -122.1544 -13.2499 -17.8289 1.1625

JOB |

Energies

Energy Value Units
SCF Done: -1097.93137324 Eh
Zero-point correction 0.212849 Eh
Thermal correction to Energy 0.232550 Eh
Thermal correction to Enthalpy 0.233494 Eh
Thermal correction to Gibbs Free Energy 0.161299 Eh
Sum of electronic and zero-point Energies -1097.718525 Eh
Sum of electronic and thermal Energies -1097.698824 Eh
Sum of electronic and thermal Enthalpies -1097.697879 Eh
Sum of electronic and thermal Free Energies -1097.770075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2729 -3.8725 -4.6565 6.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2463 -127.2398 -124.7514 -21.6787 12.7002 -4.6220

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