GENERAL INFO

Title: 000001134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -874.039108623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6169 -0.5616 2.1136 5.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7220 -106.3578 -105.6114 -8.0481 5.0557 1.8538

JOB |

Energies

Energy Value Units
SCF Done: -874.039112326 Eh
Zero-point correction 0.241941 Eh
Thermal correction to Energy 0.258814 Eh
Thermal correction to Enthalpy 0.259758 Eh
Thermal correction to Gibbs Free Energy 0.195502 Eh
Sum of electronic and zero-point Energies -873.797171 Eh
Sum of electronic and thermal Energies -873.780298 Eh
Sum of electronic and thermal Enthalpies -873.779354 Eh
Sum of electronic and thermal Free Energies -873.843610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6175 -0.0917 2.1827 5.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5980 -105.8417 -106.0639 -7.1838 6.4527 1.8494

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