GENERAL INFO

Title: 000095214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -643.079423258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3925 5.7844 -0.0028 5.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2483 -72.9670 -70.2058 -26.4094 0.0142 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -643.079421831 Eh
Zero-point correction 0.144840 Eh
Thermal correction to Energy 0.157188 Eh
Thermal correction to Enthalpy 0.158132 Eh
Thermal correction to Gibbs Free Energy 0.104947 Eh
Sum of electronic and zero-point Energies -642.934582 Eh
Sum of electronic and thermal Energies -642.922234 Eh
Sum of electronic and thermal Enthalpies -642.921290 Eh
Sum of electronic and thermal Free Energies -642.974475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2901 5.8080 -0.0028 5.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3890 -74.2228 -70.2059 -26.1789 0.0145 -0.0038

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