GENERAL INFO

Title: 000145841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -908.641144035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4482 -0.6348 0.0072 0.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3522 -127.9624 -95.2490 12.2497 0.0177 0.0451

JOB |

Energies

Energy Value Units
SCF Done: -908.641149040 Eh
Zero-point correction 0.191103 Eh
Thermal correction to Energy 0.207628 Eh
Thermal correction to Enthalpy 0.208573 Eh
Thermal correction to Gibbs Free Energy 0.144313 Eh
Sum of electronic and zero-point Energies -908.450046 Eh
Sum of electronic and thermal Energies -908.433521 Eh
Sum of electronic and thermal Enthalpies -908.432576 Eh
Sum of electronic and thermal Free Energies -908.496836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4690 0.6195 0.0069 0.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6518 -128.6319 -95.2489 10.1244 -0.0272 -0.0295

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