GENERAL INFO

Title: 000041855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 2 O 1
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: -342.643136968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3358 -0.2223 2.3953 4.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7042 -42.8938 -43.3611 0.8937 -6.0260 0.9860

JOB |

Energies

Energy Value Units
SCF Done: -342.643130031 Eh
Zero-point correction 0.143206 Eh
Thermal correction to Energy 0.151987 Eh
Thermal correction to Enthalpy 0.152931 Eh
Thermal correction to Gibbs Free Energy 0.108966 Eh
Sum of electronic and zero-point Energies -342.499925 Eh
Sum of electronic and thermal Energies -342.491143 Eh
Sum of electronic and thermal Enthalpies -342.490199 Eh
Sum of electronic and thermal Free Energies -342.534164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5143 1.0907 1.7369 4.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7845 -43.2000 -41.7356 2.5199 3.9448 0.0058

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