GENERAL INFO

Title: 000205643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O3
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: -759.391358318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2268 -0.1168 -0.3397 6.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6343 -94.2107 -78.2504 -12.4994 -9.7674 -1.1568

JOB |

Energies

Energy Value Units
SCF Done: -759.391321098 Eh
Zero-point correction 0.194761 Eh
Thermal correction to Energy 0.208314 Eh
Thermal correction to Enthalpy 0.209258 Eh
Thermal correction to Gibbs Free Energy 0.151606 Eh
Sum of electronic and zero-point Energies -759.196560 Eh
Sum of electronic and thermal Energies -759.183007 Eh
Sum of electronic and thermal Enthalpies -759.182063 Eh
Sum of electronic and thermal Free Energies -759.239716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1392 0.5131 0.9789 6.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7052 -77.6415 -96.9969 -3.7061 13.3904 -4.5689

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