GENERAL INFO

Title: 000039682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 2 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: -795.211204614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1040 6.3703 -1.0911 10.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2551 -88.3344 -92.5566 -6.3439 1.6001 -0.1351

JOB |

Energies

Energy Value Units
SCF Done: -795.211197008 Eh
Zero-point correction 0.169750 Eh
Thermal correction to Energy 0.182911 Eh
Thermal correction to Enthalpy 0.183855 Eh
Thermal correction to Gibbs Free Energy 0.129057 Eh
Sum of electronic and zero-point Energies -795.041447 Eh
Sum of electronic and thermal Energies -795.028286 Eh
Sum of electronic and thermal Enthalpies -795.027342 Eh
Sum of electronic and thermal Free Energies -795.082140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3226 6.1678 0.3711 10.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1774 -88.4398 -92.5004 5.7898 0.8202 -0.0195

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