GENERAL INFO

Title: 000108032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -397.240003776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1502 -3.5989 0.5026 3.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4144 -41.4690 -42.3655 2.8036 8.1244 1.6282

JOB |

Energies

Energy Value Units
SCF Done: -397.240014427 Eh
Zero-point correction 0.086340 Eh
Thermal correction to Energy 0.093413 Eh
Thermal correction to Enthalpy 0.094357 Eh
Thermal correction to Gibbs Free Energy 0.054534 Eh
Sum of electronic and zero-point Energies -397.153675 Eh
Sum of electronic and thermal Energies -397.146601 Eh
Sum of electronic and thermal Enthalpies -397.145657 Eh
Sum of electronic and thermal Free Energies -397.185481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1506 -3.1763 -1.7654 3.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2033 -40.5156 -42.9875 -5.7577 7.0412 -1.4512

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