GENERAL INFO

Title: 000229913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O5
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: -835.958549800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1648 -3.4310 -5.2136 6.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4507 -101.0393 -94.2380 20.6522 31.1097 -6.0854

JOB |

Energies

Energy Value Units
SCF Done: -835.958528625 Eh
Zero-point correction 0.232561 Eh
Thermal correction to Energy 0.251091 Eh
Thermal correction to Enthalpy 0.252035 Eh
Thermal correction to Gibbs Free Energy 0.179911 Eh
Sum of electronic and zero-point Energies -835.725968 Eh
Sum of electronic and thermal Energies -835.707438 Eh
Sum of electronic and thermal Enthalpies -835.706494 Eh
Sum of electronic and thermal Free Energies -835.778618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5706 6.0134 0.2462 6.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3784 -93.6207 -93.7105 -35.8040 -1.3999 0.7944

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