GENERAL INFO

Title: 000102885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -513.856790207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5596 -2.6397 1.9289 6.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6042 -67.1685 -55.7641 -3.8948 -1.8161 -1.0004

JOB |

Energies

Energy Value Units
SCF Done: -513.856753002 Eh
Zero-point correction 0.148335 Eh
Thermal correction to Energy 0.158357 Eh
Thermal correction to Enthalpy 0.159301 Eh
Thermal correction to Gibbs Free Energy 0.112904 Eh
Sum of electronic and zero-point Energies -513.708418 Eh
Sum of electronic and thermal Energies -513.698396 Eh
Sum of electronic and thermal Enthalpies -513.697452 Eh
Sum of electronic and thermal Free Energies -513.743849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5537 -2.6857 -1.8804 6.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1065 -67.3248 -56.1109 3.2184 -2.5257 2.0246

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