GENERAL INFO

Title: 000180613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 N 1 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: -283.967156574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5860 1.5320 1.5873 2.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0788 -27.3891 -30.1712 -6.8163 0.9717 2.0557

JOB |

Energies

Energy Value Units
SCF Done: -283.967159874 Eh
Zero-point correction 0.074058 Eh
Thermal correction to Energy 0.080164 Eh
Thermal correction to Enthalpy 0.081109 Eh
Thermal correction to Gibbs Free Energy 0.044468 Eh
Sum of electronic and zero-point Energies -283.893102 Eh
Sum of electronic and thermal Energies -283.886995 Eh
Sum of electronic and thermal Enthalpies -283.886051 Eh
Sum of electronic and thermal Free Energies -283.922692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6992 1.4101 1.5833 2.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1445 -29.7533 -26.9076 1.7664 4.4937 0.6783

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