GENERAL INFO

Title: 000207586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 O 3
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: -721.325360254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9442 0.5197 1.2026 1.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9557 -80.9372 -92.1651 15.0934 -9.9159 0.6600

JOB |

Energies

Energy Value Units
SCF Done: -721.325302609 Eh
Zero-point correction 0.188394 Eh
Thermal correction to Energy 0.201586 Eh
Thermal correction to Enthalpy 0.202530 Eh
Thermal correction to Gibbs Free Energy 0.147200 Eh
Sum of electronic and zero-point Energies -721.136908 Eh
Sum of electronic and thermal Energies -721.123717 Eh
Sum of electronic and thermal Enthalpies -721.122772 Eh
Sum of electronic and thermal Free Energies -721.178102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0257 -0.4193 -1.1748 1.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3982 -78.1448 -92.8837 -15.3832 9.2283 0.2452

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