GENERAL INFO

Title: 000009255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -245.746449881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4212 0.7416 0.0003 1.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3591 -22.1983 -30.3806 1.6078 -0.0012 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -245.746447888 Eh
Zero-point correction 0.056366 Eh
Thermal correction to Energy 0.060039 Eh
Thermal correction to Enthalpy 0.060983 Eh
Thermal correction to Gibbs Free Energy 0.030086 Eh
Sum of electronic and zero-point Energies -245.690081 Eh
Sum of electronic and thermal Energies -245.686409 Eh
Sum of electronic and thermal Enthalpies -245.685465 Eh
Sum of electronic and thermal Free Energies -245.716361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0707 -1.1931 0.0003 1.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.0590 -32.6034 -30.3804 1.0776 -0.0003 0.0012

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