GENERAL INFO

Title: 000001088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -323.315813820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1248 -1.5460 -0.6807 1.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2380 -40.1391 -37.4920 -0.5793 1.4729 0.3019

JOB |

Energies

Energy Value Units
SCF Done: -323.315814947 Eh
Zero-point correction 0.104027 Eh
Thermal correction to Energy 0.111140 Eh
Thermal correction to Enthalpy 0.112084 Eh
Thermal correction to Gibbs Free Energy 0.072803 Eh
Sum of electronic and zero-point Energies -323.211788 Eh
Sum of electronic and thermal Energies -323.204675 Eh
Sum of electronic and thermal Enthalpies -323.203731 Eh
Sum of electronic and thermal Free Energies -323.243012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1305 -1.3127 1.0625 1.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2968 -40.1693 -37.6511 1.1527 1.2682 0.5568

Report data Creative Commons License
This HTML file Creative Commons License