GENERAL INFO

Title: 000186714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 4 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: -983.105530114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4654 -0.0010 -0.0021 11.4654

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7420 -123.8673 -114.3974 -0.0020 0.0148 1.2356

JOB |

Energies

Energy Value Units
SCF Done: -983.105532286 Eh
Zero-point correction 0.239245 Eh
Thermal correction to Energy 0.255784 Eh
Thermal correction to Enthalpy 0.256728 Eh
Thermal correction to Gibbs Free Energy 0.193565 Eh
Sum of electronic and zero-point Energies -982.866287 Eh
Sum of electronic and thermal Energies -982.849748 Eh
Sum of electronic and thermal Enthalpies -982.848804 Eh
Sum of electronic and thermal Free Energies -982.911967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4654 -0.0003 -0.0015 11.4654

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7141 -123.9660 -114.2985 -0.0022 0.0130 0.7626

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