GENERAL INFO

Title: 000078333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53180
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: -644.310541650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9794 2.0649 5.8155 7.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7651 -61.8101 -74.7170 -0.4714 -8.0392 -9.4453

JOB |

Energies

Energy Value Units
SCF Done: -644.310520092 Eh
Zero-point correction 0.168067 Eh
Thermal correction to Energy 0.181660 Eh
Thermal correction to Enthalpy 0.182604 Eh
Thermal correction to Gibbs Free Energy 0.124944 Eh
Sum of electronic and zero-point Energies -644.142453 Eh
Sum of electronic and thermal Energies -644.128860 Eh
Sum of electronic and thermal Enthalpies -644.127916 Eh
Sum of electronic and thermal Free Energies -644.185576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7640 1.0391 -6.2187 7.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9358 -60.8450 -74.8051 1.1344 -7.1285 9.8323

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