GENERAL INFO

Title: 000051885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -796.336433252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0004 0.0007 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1227 -95.9066 -94.1446 12.0879 0.0002 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -796.336433265 Eh
Zero-point correction 0.185209 Eh
Thermal correction to Energy 0.202118 Eh
Thermal correction to Enthalpy 0.203063 Eh
Thermal correction to Gibbs Free Energy 0.137380 Eh
Sum of electronic and zero-point Energies -796.151224 Eh
Sum of electronic and thermal Energies -796.134315 Eh
Sum of electronic and thermal Enthalpies -796.133371 Eh
Sum of electronic and thermal Free Energies -796.199053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0004 -0.0007 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2035 -95.8259 -94.1446 -12.1832 -0.0002 0.0004

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