GENERAL INFO

Title: 000148622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80094
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: -417.833626618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4101 3.2039 1.7660 3.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4065 -54.0953 -47.2525 5.6979 1.3878 1.7529

JOB |

Energies

Energy Value Units
SCF Done: -417.833626389 Eh
Zero-point correction 0.148425 Eh
Thermal correction to Energy 0.158129 Eh
Thermal correction to Enthalpy 0.159073 Eh
Thermal correction to Gibbs Free Energy 0.113540 Eh
Sum of electronic and zero-point Energies -417.685201 Eh
Sum of electronic and thermal Energies -417.675497 Eh
Sum of electronic and thermal Enthalpies -417.674553 Eh
Sum of electronic and thermal Free Energies -417.720086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4860 3.6287 -0.3846 3.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5846 -51.7981 -49.6074 -5.9707 -0.6568 -3.5620

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