GENERAL INFO

Title: 000001745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/658
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: -340.302433176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5084 1.2650 0.8503 2.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7872 -37.9786 -38.7897 9.0900 4.0609 1.5247

JOB |

Energies

Energy Value Units
SCF Done: -340.302440256 Eh
Zero-point correction 0.101691 Eh
Thermal correction to Energy 0.108026 Eh
Thermal correction to Enthalpy 0.108970 Eh
Thermal correction to Gibbs Free Energy 0.071036 Eh
Sum of electronic and zero-point Energies -340.200749 Eh
Sum of electronic and thermal Energies -340.194415 Eh
Sum of electronic and thermal Enthalpies -340.193470 Eh
Sum of electronic and thermal Free Energies -340.231404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6833 -1.3271 0.0574 2.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4123 -34.7745 -39.8029 -7.8584 2.1148 -0.5209

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