GENERAL INFO

Title: 000256625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9NO3
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: -513.862964265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0080 -2.1348 0.6937 3.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2570 -58.7730 -59.5471 11.8893 7.6806 -1.5424

JOB |

Energies

Energy Value Units
SCF Done: -513.862990510 Eh
Zero-point correction 0.149430 Eh
Thermal correction to Energy 0.159243 Eh
Thermal correction to Enthalpy 0.160187 Eh
Thermal correction to Gibbs Free Energy 0.112905 Eh
Sum of electronic and zero-point Energies -513.713560 Eh
Sum of electronic and thermal Energies -513.703748 Eh
Sum of electronic and thermal Enthalpies -513.702804 Eh
Sum of electronic and thermal Free Energies -513.750085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7211 2.0637 -1.5568 3.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5405 -62.8372 -58.2604 -14.4579 -2.6467 -0.4496

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