GENERAL INFO

Title: 000133692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 2 O 2
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: -417.808525243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7426 2.1340 -3.3391 4.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5569 -47.9964 -48.8078 -2.4078 1.0442 1.0446

JOB |

Energies

Energy Value Units
SCF Done: -417.808515488 Eh
Zero-point correction 0.148202 Eh
Thermal correction to Energy 0.158260 Eh
Thermal correction to Enthalpy 0.159205 Eh
Thermal correction to Gibbs Free Energy 0.112254 Eh
Sum of electronic and zero-point Energies -417.660313 Eh
Sum of electronic and thermal Energies -417.650255 Eh
Sum of electronic and thermal Enthalpies -417.649311 Eh
Sum of electronic and thermal Free Energies -417.696261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4078 -4.1624 -0.3202 4.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0640 -50.4474 -47.2725 1.7120 1.2418 -0.5732

Report data Creative Commons License
This HTML file Creative Commons License