GENERAL INFO

Title: 000050973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -758.599515851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7511 3.1642 0.6787 3.3222

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6698 -88.8551 -90.6485 4.9883 -9.9423 10.8896

JOB |

Energies

Energy Value Units
SCF Done: -758.599528685 Eh
Zero-point correction 0.196991 Eh
Thermal correction to Energy 0.213544 Eh
Thermal correction to Enthalpy 0.214488 Eh
Thermal correction to Gibbs Free Energy 0.146788 Eh
Sum of electronic and zero-point Energies -758.402537 Eh
Sum of electronic and thermal Energies -758.385985 Eh
Sum of electronic and thermal Enthalpies -758.385040 Eh
Sum of electronic and thermal Free Energies -758.452741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1297 -2.8827 -1.6471 3.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8394 -90.3524 -82.6613 -13.6639 10.3658 5.4717

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