GENERAL INFO

Title: 000099717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63289
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: -719.436985367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2291 -0.4395 4.6681 4.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0525 -73.3499 -70.8399 1.8584 3.8119 -8.8742

JOB |

Energies

Energy Value Units
SCF Done: -719.436954944 Eh
Zero-point correction 0.172344 Eh
Thermal correction to Energy 0.186722 Eh
Thermal correction to Enthalpy 0.187666 Eh
Thermal correction to Gibbs Free Energy 0.128275 Eh
Sum of electronic and zero-point Energies -719.264611 Eh
Sum of electronic and thermal Energies -719.250233 Eh
Sum of electronic and thermal Enthalpies -719.249288 Eh
Sum of electronic and thermal Free Energies -719.308680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7262 4.4817 -0.6557 4.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0832 -68.6141 -77.3544 5.1587 -2.3692 7.3315

Report data Creative Commons License
This HTML file Creative Commons License