GENERAL INFO

Title: 000151404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94394
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: -245.735594081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4273 4.8374 -0.0040 5.4122

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4942 -28.3656 -27.1625 1.9027 -0.0304 0.0112

JOB |

Energies

Energy Value Units
SCF Done: -245.735594370 Eh
Zero-point correction 0.053155 Eh
Thermal correction to Energy 0.058407 Eh
Thermal correction to Enthalpy 0.059351 Eh
Thermal correction to Gibbs Free Energy 0.024694 Eh
Sum of electronic and zero-point Energies -245.682439 Eh
Sum of electronic and thermal Energies -245.677188 Eh
Sum of electronic and thermal Enthalpies -245.676243 Eh
Sum of electronic and thermal Free Energies -245.710900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3749 4.8633 0.0017 5.4122

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0109 -28.7577 -27.1624 -1.2320 0.0087 0.0055

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