GENERAL INFO

Title: 000133025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -834.654503816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2885 2.9127 -2.1748 8.1446

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7861 -83.8843 -96.5729 -10.4643 -16.6143 1.8856

JOB |

Energies

Energy Value Units
SCF Done: -834.654505043 Eh
Zero-point correction 0.213271 Eh
Thermal correction to Energy 0.228133 Eh
Thermal correction to Enthalpy 0.229077 Eh
Thermal correction to Gibbs Free Energy 0.169837 Eh
Sum of electronic and zero-point Energies -834.441234 Eh
Sum of electronic and thermal Energies -834.426372 Eh
Sum of electronic and thermal Enthalpies -834.425428 Eh
Sum of electronic and thermal Free Energies -834.484668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1814 -0.7011 3.7782 8.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4230 -85.6516 -93.4410 17.0892 4.7417 -5.1026

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