GENERAL INFO

Title: 000000782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1349
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: -643.125620953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6491 1.6191 -2.1163 3.7574

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4271 -83.8425 -69.7110 10.4160 -2.2332 -0.6612

JOB |

Energies

Energy Value Units
SCF Done: -643.125619444 Eh
Zero-point correction 0.147900 Eh
Thermal correction to Energy 0.159448 Eh
Thermal correction to Enthalpy 0.160392 Eh
Thermal correction to Gibbs Free Energy 0.108041 Eh
Sum of electronic and zero-point Energies -642.977719 Eh
Sum of electronic and thermal Energies -642.966171 Eh
Sum of electronic and thermal Enthalpies -642.965227 Eh
Sum of electronic and thermal Free Energies -643.017579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6575 -1.6860 -2.0527 3.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7998 -83.8473 -69.8137 10.3110 1.7099 1.0448

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