GENERAL INFO

Title: 000128977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -607.301988920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6704 2.7514 1.4415 3.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6603 -70.9393 -64.2309 -8.8247 5.4405 4.9561

JOB |

Energies

Energy Value Units
SCF Done: -607.302001627 Eh
Zero-point correction 0.183550 Eh
Thermal correction to Energy 0.196670 Eh
Thermal correction to Enthalpy 0.197614 Eh
Thermal correction to Gibbs Free Energy 0.142938 Eh
Sum of electronic and zero-point Energies -607.118452 Eh
Sum of electronic and thermal Energies -607.105332 Eh
Sum of electronic and thermal Enthalpies -607.104388 Eh
Sum of electronic and thermal Free Energies -607.159064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3796 -2.6968 -1.6368 3.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4085 -75.0132 -64.5279 6.5120 -3.2077 6.0142

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