GENERAL INFO

Title: 000131072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 O 6
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: -909.877509333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1087 1.5137 4.2247 4.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3591 -88.4163 -93.3792 -8.2671 1.7532 1.2980

JOB |

Energies

Energy Value Units
SCF Done: -909.877502024 Eh
Zero-point correction 0.216451 Eh
Thermal correction to Energy 0.232612 Eh
Thermal correction to Enthalpy 0.233556 Eh
Thermal correction to Gibbs Free Energy 0.170623 Eh
Sum of electronic and zero-point Energies -909.661051 Eh
Sum of electronic and thermal Energies -909.644890 Eh
Sum of electronic and thermal Enthalpies -909.643946 Eh
Sum of electronic and thermal Free Energies -909.706879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1455 2.5015 3.7243 4.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8485 -95.5142 -91.1542 -11.2648 9.2544 0.1408

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