GENERAL INFO

Title: 000011181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -341.513158173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6380 -3.8070 -2.3295 4.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7743 -40.6249 -42.8322 4.2563 4.5845 0.8622

JOB |

Energies

Energy Value Units
SCF Done: -341.513169084 Eh
Zero-point correction 0.122064 Eh
Thermal correction to Energy 0.130455 Eh
Thermal correction to Enthalpy 0.131399 Eh
Thermal correction to Gibbs Free Energy 0.088420 Eh
Sum of electronic and zero-point Energies -341.391105 Eh
Sum of electronic and thermal Energies -341.382714 Eh
Sum of electronic and thermal Enthalpies -341.381770 Eh
Sum of electronic and thermal Free Energies -341.424749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7032 -4.1617 -1.5857 4.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7256 -41.0086 -42.8856 4.6781 3.7482 0.4377

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