GENERAL INFO

Title: 000093492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 5
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: -817.428470572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2087 -3.3433 0.0633 4.6344

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9948 -95.7768 -92.1081 26.1281 1.4763 0.2376

JOB |

Energies

Energy Value Units
SCF Done: -817.428472603 Eh
Zero-point correction 0.198578 Eh
Thermal correction to Energy 0.214549 Eh
Thermal correction to Enthalpy 0.215494 Eh
Thermal correction to Gibbs Free Energy 0.152949 Eh
Sum of electronic and zero-point Energies -817.229895 Eh
Sum of electronic and thermal Energies -817.213923 Eh
Sum of electronic and thermal Enthalpies -817.212979 Eh
Sum of electronic and thermal Free Energies -817.275523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1450 -3.4023 -0.1086 4.6344

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3855 -96.3370 -92.2487 26.1736 1.5687 -0.7448

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