GENERAL INFO

Title: 000097389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 N 1 O 3
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: -396.100409600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6852 -0.3248 0.0007 1.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1891 -34.3944 -37.6791 4.4016 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -396.100404989 Eh
Zero-point correction 0.065860 Eh
Thermal correction to Energy 0.071444 Eh
Thermal correction to Enthalpy 0.072388 Eh
Thermal correction to Gibbs Free Energy 0.036307 Eh
Sum of electronic and zero-point Energies -396.034545 Eh
Sum of electronic and thermal Energies -396.028961 Eh
Sum of electronic and thermal Enthalpies -396.028017 Eh
Sum of electronic and thermal Free Energies -396.064098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6895 0.3014 0.0007 1.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0946 -34.5241 -37.6791 4.7038 -0.0003 0.0001

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