GENERAL INFO

Title: 000000075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5328
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: -248.148346743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0548 1.5693 -1.1931 2.8475

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2887 -30.0595 -29.9431 6.9788 2.4328 -1.1720

JOB |

Energies

Energy Value Units
SCF Done: -248.148340459 Eh
Zero-point correction 0.099477 Eh
Thermal correction to Energy 0.105828 Eh
Thermal correction to Enthalpy 0.106772 Eh
Thermal correction to Gibbs Free Energy 0.069759 Eh
Sum of electronic and zero-point Energies -248.048864 Eh
Sum of electronic and thermal Energies -248.042513 Eh
Sum of electronic and thermal Enthalpies -248.041569 Eh
Sum of electronic and thermal Free Energies -248.078581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0624 1.7090 0.9662 2.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9142 -30.2436 -30.4460 -6.9067 2.9541 1.5943

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