GENERAL INFO

Title: 000125989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 2 O 5
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: -719.358381884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8353 -2.5874 0.8682 7.3601

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2639 -77.3090 -73.7389 -8.9317 -6.8618 -2.8021

JOB |

Energies

Energy Value Units
SCF Done: -719.358351367 Eh
Zero-point correction 0.170685 Eh
Thermal correction to Energy 0.185050 Eh
Thermal correction to Enthalpy 0.185994 Eh
Thermal correction to Gibbs Free Energy 0.128653 Eh
Sum of electronic and zero-point Energies -719.187667 Eh
Sum of electronic and thermal Energies -719.173302 Eh
Sum of electronic and thermal Enthalpies -719.172357 Eh
Sum of electronic and thermal Free Energies -719.229698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3722 -3.4656 -1.2451 7.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5818 -74.7590 -73.5511 7.9535 -7.0442 1.1662

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