GENERAL INFO

Title: 000136459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69596
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: -513.846361763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0121 -0.0015 -3.1542 3.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7957 -61.8268 -58.1360 -0.0005 0.0089 0.0284

JOB |

Energies

Energy Value Units
SCF Done: -513.846367999 Eh
Zero-point correction 0.144791 Eh
Thermal correction to Energy 0.156149 Eh
Thermal correction to Enthalpy 0.157093 Eh
Thermal correction to Gibbs Free Energy 0.107167 Eh
Sum of electronic and zero-point Energies -513.701577 Eh
Sum of electronic and thermal Energies -513.690219 Eh
Sum of electronic and thermal Enthalpies -513.689275 Eh
Sum of electronic and thermal Free Energies -513.739201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0101 -0.0066 3.1540 3.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8055 -61.8171 -58.5316 -0.0141 -0.0069 -0.0295

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