GENERAL INFO

Title: 000193671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 1 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: -779.256189816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7585 -0.7008 -1.0253 2.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8590 -96.0429 -100.3016 -4.5446 -9.6368 -6.6645

JOB |

Energies

Energy Value Units
SCF Done: -779.256204823 Eh
Zero-point correction 0.180542 Eh
Thermal correction to Energy 0.193612 Eh
Thermal correction to Enthalpy 0.194556 Eh
Thermal correction to Gibbs Free Energy 0.140286 Eh
Sum of electronic and zero-point Energies -779.075662 Eh
Sum of electronic and thermal Energies -779.062593 Eh
Sum of electronic and thermal Enthalpies -779.061649 Eh
Sum of electronic and thermal Free Energies -779.115919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8128 -1.1611 -0.0005 2.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2226 -105.6503 -91.3519 8.6961 -1.4973 0.5643

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