GENERAL INFO

Title: 000259366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O4
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: -797.615747134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6895 -3.6013 2.9579 6.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4965 -96.3882 -90.1801 8.7265 -1.3656 2.4524

JOB |

Energies

Energy Value Units
SCF Done: -797.615768773 Eh
Zero-point correction 0.213049 Eh
Thermal correction to Energy 0.228138 Eh
Thermal correction to Enthalpy 0.229082 Eh
Thermal correction to Gibbs Free Energy 0.167837 Eh
Sum of electronic and zero-point Energies -797.402719 Eh
Sum of electronic and thermal Energies -797.387630 Eh
Sum of electronic and thermal Enthalpies -797.386686 Eh
Sum of electronic and thermal Free Energies -797.447932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7680 4.0083 2.2168 6.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3433 -97.3441 -89.3774 8.5942 0.0285 -1.2133

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