GENERAL INFO

Title: 000189017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117351
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: -758.701415686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4469 -0.8032 -2.9782 3.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3382 -75.9456 -80.9144 -5.7424 1.2879 0.8921

JOB |

Energies

Energy Value Units
SCF Done: -758.701402619 Eh
Zero-point correction 0.200462 Eh
Thermal correction to Energy 0.216073 Eh
Thermal correction to Enthalpy 0.217017 Eh
Thermal correction to Gibbs Free Energy 0.155505 Eh
Sum of electronic and zero-point Energies -758.500941 Eh
Sum of electronic and thermal Energies -758.485329 Eh
Sum of electronic and thermal Enthalpies -758.484385 Eh
Sum of electronic and thermal Free Energies -758.545897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0550 -3.0606 -1.0614 3.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5358 -78.4037 -78.0358 0.4401 2.7968 -4.1323

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