GENERAL INFO

Title: 000161161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -779.486804117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6733 4.2047 -0.7753 4.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0854 -77.3088 -87.0917 -0.8699 -7.8981 4.7863

JOB |

Energies

Energy Value Units
SCF Done: -779.486804783 Eh
Zero-point correction 0.195028 Eh
Thermal correction to Energy 0.210487 Eh
Thermal correction to Enthalpy 0.211431 Eh
Thermal correction to Gibbs Free Energy 0.151388 Eh
Sum of electronic and zero-point Energies -779.291777 Eh
Sum of electronic and thermal Energies -779.276318 Eh
Sum of electronic and thermal Enthalpies -779.275373 Eh
Sum of electronic and thermal Free Energies -779.335417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3943 -4.3612 0.3403 4.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5395 -78.4272 -86.6515 1.0764 8.3416 5.1331

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