GENERAL INFO

Title: 000073715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 O 2
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: -495.175156766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0002 0.0275 0.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9498 -66.6532 -60.6390 14.4908 0.0170 -0.0117

JOB |

Energies

Energy Value Units
SCF Done: -495.175157310 Eh
Zero-point correction 0.182346 Eh
Thermal correction to Energy 0.194236 Eh
Thermal correction to Enthalpy 0.195180 Eh
Thermal correction to Gibbs Free Energy 0.143133 Eh
Sum of electronic and zero-point Energies -494.992811 Eh
Sum of electronic and thermal Energies -494.980922 Eh
Sum of electronic and thermal Enthalpies -494.979978 Eh
Sum of electronic and thermal Free Energies -495.032024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0003 0.0275 0.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4138 -67.1893 -60.6318 14.2626 0.0058 -0.0006

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