GENERAL INFO

Title: 000187126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -684.650046216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2468 1.4537 -1.0481 2.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2206 -87.7196 -76.5643 12.0168 3.8308 1.1233

JOB |

Energies

Energy Value Units
SCF Done: -684.650062696 Eh
Zero-point correction 0.217790 Eh
Thermal correction to Energy 0.232392 Eh
Thermal correction to Enthalpy 0.233336 Eh
Thermal correction to Gibbs Free Energy 0.174843 Eh
Sum of electronic and zero-point Energies -684.432272 Eh
Sum of electronic and thermal Energies -684.417671 Eh
Sum of electronic and thermal Enthalpies -684.416726 Eh
Sum of electronic and thermal Free Energies -684.475220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4688 1.0577 1.0239 2.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1590 -90.9384 -76.4743 -8.8585 3.9448 -1.2495

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