GENERAL INFO

Title: 000238663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H6N2O
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: -302.250356809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2302 -1.2615 -0.1482 1.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7849 -40.5663 -36.5127 -0.2897 0.0072 -0.5135

JOB |

Energies

Energy Value Units
SCF Done: -302.250354671 Eh
Zero-point correction 0.095940 Eh
Thermal correction to Energy 0.101910 Eh
Thermal correction to Enthalpy 0.102854 Eh
Thermal correction to Gibbs Free Energy 0.066217 Eh
Sum of electronic and zero-point Energies -302.154414 Eh
Sum of electronic and thermal Energies -302.148445 Eh
Sum of electronic and thermal Enthalpies -302.147501 Eh
Sum of electronic and thermal Free Energies -302.184138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2222 -1.2716 -0.0063 1.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7854 -40.7439 -36.4496 -0.1945 0.0248 -0.0622

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