GENERAL INFO

Title: 000086675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -720.585452505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8415 -2.3692 1.5269 2.9415

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8846 -78.4112 -84.9242 1.2102 -3.3826 -3.8240

JOB |

Energies

Energy Value Units
SCF Done: -720.585450053 Eh
Zero-point correction 0.194557 Eh
Thermal correction to Energy 0.209181 Eh
Thermal correction to Enthalpy 0.210126 Eh
Thermal correction to Gibbs Free Energy 0.152464 Eh
Sum of electronic and zero-point Energies -720.390893 Eh
Sum of electronic and thermal Energies -720.376269 Eh
Sum of electronic and thermal Enthalpies -720.375325 Eh
Sum of electronic and thermal Free Energies -720.432986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2584 2.5318 -1.4753 2.9417

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1347 -76.5352 -84.9522 -7.6809 3.6220 -4.4099

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