GENERAL INFO

Title: 000042096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -609.501059923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4439 1.7665 -1.6701 2.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5028 -74.0424 -76.2482 4.4375 -9.6766 9.1382

JOB |

Energies

Energy Value Units
SCF Done: -609.501045431 Eh
Zero-point correction 0.211409 Eh
Thermal correction to Energy 0.226089 Eh
Thermal correction to Enthalpy 0.227034 Eh
Thermal correction to Gibbs Free Energy 0.167301 Eh
Sum of electronic and zero-point Energies -609.289636 Eh
Sum of electronic and thermal Energies -609.274956 Eh
Sum of electronic and thermal Enthalpies -609.274012 Eh
Sum of electronic and thermal Free Energies -609.333745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4305 -2.0783 -1.2765 2.8276

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3095 -79.4341 -73.4463 7.2115 7.3646 -8.4380

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