GENERAL INFO

Title: 000294129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O5
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: -871.514883692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7373 -1.3364 -0.4584 4.9435

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8543 -84.7973 -102.5207 -8.0964 10.2060 1.9572

JOB |

Energies

Energy Value Units
SCF Done: -871.514883552 Eh
Zero-point correction 0.194303 Eh
Thermal correction to Energy 0.210336 Eh
Thermal correction to Enthalpy 0.211280 Eh
Thermal correction to Gibbs Free Energy 0.146744 Eh
Sum of electronic and zero-point Energies -871.320580 Eh
Sum of electronic and thermal Energies -871.304547 Eh
Sum of electronic and thermal Enthalpies -871.303603 Eh
Sum of electronic and thermal Free Energies -871.368140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7371 -1.2833 0.5920 4.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3569 -84.7694 -102.0924 8.2602 9.2008 -2.2489

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