GENERAL INFO

Title: 000150482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -263.551671072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9662 -1.1534 0.0071 6.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9573 -36.2160 -31.8688 -0.0118 -0.0434 0.0728

JOB |

Energies

Energy Value Units
SCF Done: -263.551671697 Eh
Zero-point correction 0.073053 Eh
Thermal correction to Energy 0.078131 Eh
Thermal correction to Enthalpy 0.079075 Eh
Thermal correction to Gibbs Free Energy 0.045090 Eh
Sum of electronic and zero-point Energies -263.478619 Eh
Sum of electronic and thermal Energies -263.473541 Eh
Sum of electronic and thermal Enthalpies -263.472597 Eh
Sum of electronic and thermal Free Energies -263.506582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3957 1.2793 0.0126 6.5224

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1184 -36.2242 -31.8686 -0.4417 0.0261 -0.0680

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