GENERAL INFO

Title: 000004113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 5 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -170.797685536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4776 0.1284 0.0071 0.4946

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.2808 -22.1589 -17.5732 2.1192 -0.0040 0.0112

JOB |

Energies

Energy Value Units
SCF Done: -170.797686416 Eh
Zero-point correction 0.065824 Eh
Thermal correction to Energy 0.070344 Eh
Thermal correction to Enthalpy 0.071289 Eh
Thermal correction to Gibbs Free Energy 0.040105 Eh
Sum of electronic and zero-point Energies -170.731863 Eh
Sum of electronic and thermal Energies -170.727342 Eh
Sum of electronic and thermal Enthalpies -170.726398 Eh
Sum of electronic and thermal Free Energies -170.757582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4674 -0.1614 0.0071 0.4946

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.0267 -22.4112 -17.5732 1.4824 0.0093 -0.0204

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