GENERAL INFO

Title: 000126686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -759.882442965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0399 3.4314 -3.7094 5.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4062 -93.0125 -86.4346 5.3431 7.2146 -6.1117

JOB |

Energies

Energy Value Units
SCF Done: -759.882391776 Eh
Zero-point correction 0.224618 Eh
Thermal correction to Energy 0.239080 Eh
Thermal correction to Enthalpy 0.240024 Eh
Thermal correction to Gibbs Free Energy 0.183982 Eh
Sum of electronic and zero-point Energies -759.657774 Eh
Sum of electronic and thermal Energies -759.643312 Eh
Sum of electronic and thermal Enthalpies -759.642367 Eh
Sum of electronic and thermal Free Energies -759.698410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0049 -3.1236 3.9718 5.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4751 -92.7456 -84.7637 -8.1538 -7.7538 -4.4656

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