GENERAL INFO

Title: 000076666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 O 6
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: -1025.11264862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1431 4.8842 -1.3331 7.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6566 -123.4652 -120.1091 -3.4581 0.5490 2.2464

JOB |

Energies

Energy Value Units
SCF Done: -1025.11266697 Eh
Zero-point correction 0.251079 Eh
Thermal correction to Energy 0.271308 Eh
Thermal correction to Enthalpy 0.272252 Eh
Thermal correction to Gibbs Free Energy 0.201836 Eh
Sum of electronic and zero-point Energies -1024.861588 Eh
Sum of electronic and thermal Energies -1024.841359 Eh
Sum of electronic and thermal Enthalpies -1024.840415 Eh
Sum of electronic and thermal Free Energies -1024.910831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2108 5.7253 -1.2552 7.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5119 -123.3155 -119.6461 -2.4926 -0.2204 1.5135

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