GENERAL INFO

Title: 000027515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 3
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: -722.459160253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0122 1.4775 0.5879 2.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1284 -94.3869 -88.8565 3.4378 3.1869 9.7273

JOB |

Energies

Energy Value Units
SCF Done: -722.459126964 Eh
Zero-point correction 0.206440 Eh
Thermal correction to Energy 0.221593 Eh
Thermal correction to Enthalpy 0.222537 Eh
Thermal correction to Gibbs Free Energy 0.163336 Eh
Sum of electronic and zero-point Energies -722.252687 Eh
Sum of electronic and thermal Energies -722.237534 Eh
Sum of electronic and thermal Enthalpies -722.236590 Eh
Sum of electronic and thermal Free Energies -722.295791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9993 -1.4079 -0.7727 2.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4932 -96.2819 -86.9046 -2.5068 -4.1347 9.1688

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