GENERAL INFO

Title: 000105089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86884
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: -417.839811341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5035 -1.4311 2.4750 2.9029

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8996 -44.4830 -51.2747 -3.0384 -0.2202 -1.9146

JOB |

Energies

Energy Value Units
SCF Done: -417.839820188 Eh
Zero-point correction 0.148519 Eh
Thermal correction to Energy 0.158525 Eh
Thermal correction to Enthalpy 0.159469 Eh
Thermal correction to Gibbs Free Energy 0.112476 Eh
Sum of electronic and zero-point Energies -417.691301 Eh
Sum of electronic and thermal Energies -417.681295 Eh
Sum of electronic and thermal Enthalpies -417.680351 Eh
Sum of electronic and thermal Free Energies -417.727344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3423 2.2102 1.8508 2.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7153 -44.2522 -52.0269 -2.4569 0.2986 -0.6367

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