GENERAL INFO

Title: 000153421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 O 4
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: -645.381658668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7846 -2.8149 -0.0607 4.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9266 -83.6633 -66.6431 -4.8883 -2.1338 3.3972

JOB |

Energies

Energy Value Units
SCF Done: -645.381670403 Eh
Zero-point correction 0.188954 Eh
Thermal correction to Energy 0.203118 Eh
Thermal correction to Enthalpy 0.204063 Eh
Thermal correction to Gibbs Free Energy 0.146053 Eh
Sum of electronic and zero-point Energies -645.192716 Eh
Sum of electronic and thermal Energies -645.178552 Eh
Sum of electronic and thermal Enthalpies -645.177608 Eh
Sum of electronic and thermal Free Energies -645.235618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0107 2.4732 0.2161 4.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0710 -82.0262 -67.3303 -5.5936 0.8295 -5.2102

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