GENERAL INFO

Title: 000080170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -435.296396957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -3.0318 -1.5620 3.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1523 -38.7264 -42.1055 0.0014 -0.0010 -4.8739

JOB |

Energies

Energy Value Units
SCF Done: -435.296398082 Eh
Zero-point correction 0.091308 Eh
Thermal correction to Energy 0.098329 Eh
Thermal correction to Enthalpy 0.099273 Eh
Thermal correction to Gibbs Free Energy 0.059495 Eh
Sum of electronic and zero-point Energies -435.205091 Eh
Sum of electronic and thermal Energies -435.198069 Eh
Sum of electronic and thermal Enthalpies -435.197125 Eh
Sum of electronic and thermal Free Energies -435.236903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -2.9830 1.6534 3.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1522 -38.4188 -42.4846 -0.0052 -0.0016 4.8361

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