GENERAL INFO

Title: 000190037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116695
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: -758.617292783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3850 -2.3346 1.1207 4.2620

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9582 -94.1183 -84.9918 -8.0723 -4.2103 4.3743

JOB |

Energies

Energy Value Units
SCF Done: -758.617295389 Eh
Zero-point correction 0.198892 Eh
Thermal correction to Energy 0.214446 Eh
Thermal correction to Enthalpy 0.215390 Eh
Thermal correction to Gibbs Free Energy 0.151913 Eh
Sum of electronic and zero-point Energies -758.418404 Eh
Sum of electronic and thermal Energies -758.402850 Eh
Sum of electronic and thermal Enthalpies -758.401905 Eh
Sum of electronic and thermal Free Energies -758.465382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5725 -1.7853 1.4884 4.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2573 -90.7971 -87.0931 -10.3159 -1.8958 5.9496

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