GENERAL INFO

Title: 000095514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -608.401187697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8315 1.0007 -1.7864 2.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1241 -84.7151 -69.7557 3.3176 -4.3191 2.8745

JOB |

Energies

Energy Value Units
SCF Done: -608.401185089 Eh
Zero-point correction 0.194340 Eh
Thermal correction to Energy 0.206949 Eh
Thermal correction to Enthalpy 0.207893 Eh
Thermal correction to Gibbs Free Energy 0.153905 Eh
Sum of electronic and zero-point Energies -608.206845 Eh
Sum of electronic and thermal Energies -608.194236 Eh
Sum of electronic and thermal Enthalpies -608.193292 Eh
Sum of electronic and thermal Free Energies -608.247280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8430 0.9184 1.8183 2.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5967 -84.5362 -70.0073 -3.0627 -4.1699 -3.4526

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