GENERAL INFO

Title: 000136333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -248.106633827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1591 3.1835 -1.9570 3.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9417 -34.4056 -29.3767 0.5303 -0.7774 3.3480

JOB |

Energies

Energy Value Units
SCF Done: -248.106611366 Eh
Zero-point correction 0.101976 Eh
Thermal correction to Energy 0.106949 Eh
Thermal correction to Enthalpy 0.107893 Eh
Thermal correction to Gibbs Free Energy 0.073312 Eh
Sum of electronic and zero-point Energies -248.004636 Eh
Sum of electronic and thermal Energies -247.999662 Eh
Sum of electronic and thermal Enthalpies -247.998718 Eh
Sum of electronic and thermal Free Energies -248.033300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4238 3.3398 1.6298 3.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9435 -35.1094 -28.6167 -0.9534 -1.1175 -2.4514

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