GENERAL INFO

Title: 000013160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -644.234229716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8983 -1.6644 -1.2976 2.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6438 -61.9693 -77.5139 -0.9202 -6.3652 -4.4687

JOB |

Energies

Energy Value Units
SCF Done: -644.234238786 Eh
Zero-point correction 0.166490 Eh
Thermal correction to Energy 0.179705 Eh
Thermal correction to Enthalpy 0.180649 Eh
Thermal correction to Gibbs Free Energy 0.124262 Eh
Sum of electronic and zero-point Energies -644.067749 Eh
Sum of electronic and thermal Energies -644.054534 Eh
Sum of electronic and thermal Enthalpies -644.053590 Eh
Sum of electronic and thermal Free Energies -644.109977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6021 -1.8737 1.1780 2.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2286 -63.1362 -76.6998 2.1308 -5.4286 6.4283

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