GENERAL INFO

Title: 000236292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO7
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: -931.021010981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4315 -1.9011 3.3607 4.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8631 -103.6187 -87.4693 1.0414 8.4438 5.0692

JOB |

Energies

Energy Value Units
SCF Done: -931.021039187 Eh
Zero-point correction 0.223866 Eh
Thermal correction to Energy 0.242637 Eh
Thermal correction to Enthalpy 0.243582 Eh
Thermal correction to Gibbs Free Energy 0.175884 Eh
Sum of electronic and zero-point Energies -930.797174 Eh
Sum of electronic and thermal Energies -930.778402 Eh
Sum of electronic and thermal Enthalpies -930.777458 Eh
Sum of electronic and thermal Free Energies -930.845156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7518 -1.2220 3.5207 4.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7793 -101.5481 -88.9857 2.6225 6.6911 8.2314

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