GENERAL INFO

Title: 000084590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -340.277825557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2145 3.8681 -0.0011 4.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3877 -42.6706 -43.8408 0.3781 -0.0028 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -340.277827188 Eh
Zero-point correction 0.099361 Eh
Thermal correction to Energy 0.105683 Eh
Thermal correction to Enthalpy 0.106627 Eh
Thermal correction to Gibbs Free Energy 0.069556 Eh
Sum of electronic and zero-point Energies -340.178466 Eh
Sum of electronic and thermal Energies -340.172144 Eh
Sum of electronic and thermal Enthalpies -340.171200 Eh
Sum of electronic and thermal Free Energies -340.208271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1691 -3.8938 0.0011 4.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.4870 -42.9086 -43.8408 -0.4201 0.0024 -0.0005

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