GENERAL INFO

Title: 000070075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 N 1 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -169.582112961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9154 0.7377 0.0000 3.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.7777 -19.3610 -16.4602 -0.2894 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -169.582113220 Eh
Zero-point correction 0.041569 Eh
Thermal correction to Energy 0.045391 Eh
Thermal correction to Enthalpy 0.046336 Eh
Thermal correction to Gibbs Free Energy 0.016739 Eh
Sum of electronic and zero-point Energies -169.540544 Eh
Sum of electronic and thermal Energies -169.536722 Eh
Sum of electronic and thermal Enthalpies -169.535778 Eh
Sum of electronic and thermal Free Energies -169.565375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5007 -1.6704 0.0000 3.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3956 -19.2253 -16.4603 -0.4699 0.0000 0.0000

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