GENERAL INFO

Title: 000161730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -837.150693800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1277 -4.0952 3.1193 5.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0224 -98.0879 -101.4140 -4.9910 9.1301 1.0523

JOB |

Energies

Energy Value Units
SCF Done: -837.150696376 Eh
Zero-point correction 0.258881 Eh
Thermal correction to Energy 0.275495 Eh
Thermal correction to Enthalpy 0.276439 Eh
Thermal correction to Gibbs Free Energy 0.213230 Eh
Sum of electronic and zero-point Energies -836.891815 Eh
Sum of electronic and thermal Energies -836.875201 Eh
Sum of electronic and thermal Enthalpies -836.874257 Eh
Sum of electronic and thermal Free Energies -836.937466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3299 4.0039 3.2216 5.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6169 -98.8209 -101.5262 -3.1450 -9.0690 -1.6053

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