GENERAL INFO

Title: 000092071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -417.734620939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7818 3.8500 0.2584 4.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7223 -51.0705 -49.2533 6.6292 3.9094 -1.5461

JOB |

Energies

Energy Value Units
SCF Done: -417.734652197 Eh
Zero-point correction 0.145561 Eh
Thermal correction to Energy 0.155659 Eh
Thermal correction to Enthalpy 0.156603 Eh
Thermal correction to Gibbs Free Energy 0.109685 Eh
Sum of electronic and zero-point Energies -417.589091 Eh
Sum of electronic and thermal Energies -417.578993 Eh
Sum of electronic and thermal Enthalpies -417.578049 Eh
Sum of electronic and thermal Free Energies -417.624967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3157 -4.2002 0.5663 4.2499

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6792 -57.2656 -48.2474 -1.5781 -2.6402 -1.2711

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