GENERAL INFO

Title: 000250959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO6
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: -856.955004215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0045 -1.7024 2.2513 2.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9526 -96.4281 -107.3489 5.7326 -5.7202 -8.2931

JOB |

Energies

Energy Value Units
SCF Done: -856.955028295 Eh
Zero-point correction 0.240756 Eh
Thermal correction to Energy 0.259640 Eh
Thermal correction to Enthalpy 0.260584 Eh
Thermal correction to Gibbs Free Energy 0.190414 Eh
Sum of electronic and zero-point Energies -856.714273 Eh
Sum of electronic and thermal Energies -856.695388 Eh
Sum of electronic and thermal Enthalpies -856.694444 Eh
Sum of electronic and thermal Free Energies -856.764615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0192 1.4932 -2.3951 2.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7708 -98.2435 -105.6292 -4.3369 6.7143 -9.0384

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