GENERAL INFO

Title: 000077094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48272
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: -245.754914643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6543 -1.1980 0.0015 2.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2964 -25.9369 -29.9960 0.8242 -0.0014 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -245.754904939 Eh
Zero-point correction 0.054040 Eh
Thermal correction to Energy 0.059363 Eh
Thermal correction to Enthalpy 0.060307 Eh
Thermal correction to Gibbs Free Energy 0.025794 Eh
Sum of electronic and zero-point Energies -245.700865 Eh
Sum of electronic and thermal Energies -245.695542 Eh
Sum of electronic and thermal Enthalpies -245.694598 Eh
Sum of electronic and thermal Free Energies -245.729111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7926 0.8259 0.0000 2.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3210 -25.8705 -29.9958 0.0105 0.0001 0.0000

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