GENERAL INFO

Title: 000028558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22966
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: -417.839809837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5055 -1.4264 2.4870 2.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8539 -44.5714 -51.2528 -3.0393 -0.2314 -1.9102

JOB |

Energies

Energy Value Units
SCF Done: -417.839817650 Eh
Zero-point correction 0.148524 Eh
Thermal correction to Energy 0.158523 Eh
Thermal correction to Enthalpy 0.159467 Eh
Thermal correction to Gibbs Free Energy 0.112496 Eh
Sum of electronic and zero-point Energies -417.691293 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 -417.727321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3401 2.2130 1.8609 2.9114

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6828 -44.3177 -52.0202 -2.4661 0.3260 -0.6218

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