GENERAL INFO

Title: 000073857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -684.757530473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0120 -0.0159 -0.0027 0.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6777 -67.3192 -77.4684 -0.1003 -20.8684 -0.0571

JOB |

Energies

Energy Value Units
SCF Done: -684.757510123 Eh
Zero-point correction 0.218671 Eh
Thermal correction to Energy 0.234198 Eh
Thermal correction to Enthalpy 0.235142 Eh
Thermal correction to Gibbs Free Energy 0.172942 Eh
Sum of electronic and zero-point Energies -684.538839 Eh
Sum of electronic and thermal Energies -684.523312 Eh
Sum of electronic and thermal Enthalpies -684.522368 Eh
Sum of electronic and thermal Free Energies -684.584568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0120 -0.0161 -0.0024 0.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3862 -67.3191 -78.7598 0.0344 -20.8969 0.0228

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