GENERAL INFO

Title: 000270311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10N2O2
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: -417.812832044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7217 -1.3682 0.8384 3.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6111 -51.1646 -47.3962 -2.9153 1.9235 0.2329

JOB |

Energies

Energy Value Units
SCF Done: -417.812852797 Eh
Zero-point correction 0.147939 Eh
Thermal correction to Energy 0.157798 Eh
Thermal correction to Enthalpy 0.158742 Eh
Thermal correction to Gibbs Free Energy 0.112671 Eh
Sum of electronic and zero-point Energies -417.664914 Eh
Sum of electronic and thermal Energies -417.655055 Eh
Sum of electronic and thermal Enthalpies -417.654111 Eh
Sum of electronic and thermal Free Energies -417.700182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5503 -1.8593 0.1449 3.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0567 -51.9227 -47.3880 -3.1139 0.4567 -1.4533

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