GENERAL INFO

Title: 000187184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -648.755911536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9274 -2.1858 0.1136 3.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9359 -88.1157 -75.4921 12.4058 -0.5903 1.5713

JOB |

Energies

Energy Value Units
SCF Done: -648.755890235 Eh
Zero-point correction 0.239660 Eh
Thermal correction to Energy 0.255683 Eh
Thermal correction to Enthalpy 0.256627 Eh
Thermal correction to Gibbs Free Energy 0.192973 Eh
Sum of electronic and zero-point Energies -648.516230 Eh
Sum of electronic and thermal Energies -648.500207 Eh
Sum of electronic and thermal Enthalpies -648.499263 Eh
Sum of electronic and thermal Free Energies -648.562917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8962 -2.2102 0.2936 3.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0165 -88.5231 -75.3711 -11.8797 1.7679 0.9219

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