GENERAL INFO

Title: 000108037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 2 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: -835.947708488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2075 -1.1513 4.5074 4.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3077 -108.8501 -90.7196 -11.5066 6.6259 1.5057

JOB |

Energies

Energy Value Units
SCF Done: -835.947677453 Eh
Zero-point correction 0.233986 Eh
Thermal correction to Energy 0.250206 Eh
Thermal correction to Enthalpy 0.251150 Eh
Thermal correction to Gibbs Free Energy 0.188891 Eh
Sum of electronic and zero-point Energies -835.713692 Eh
Sum of electronic and thermal Energies -835.697472 Eh
Sum of electronic and thermal Enthalpies -835.696528 Eh
Sum of electronic and thermal Free Energies -835.758786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4303 3.7567 -2.7180 4.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7730 -99.6129 -95.9310 12.7453 3.3848 -7.5434

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