GENERAL INFO

Title: 000105107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 5 S 2
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: -1771.67648838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8710 2.8047 -1.6946 4.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5214 -161.6621 -138.3841 16.1106 -8.8282 -2.6465

JOB |

Energies

Energy Value Units
SCF Done: -1771.67643090 Eh
Zero-point correction 0.338270 Eh
Thermal correction to Energy 0.361958 Eh
Thermal correction to Enthalpy 0.362902 Eh
Thermal correction to Gibbs Free Energy 0.281437 Eh
Sum of electronic and zero-point Energies -1771.338161 Eh
Sum of electronic and thermal Energies -1771.314473 Eh
Sum of electronic and thermal Enthalpies -1771.313529 Eh
Sum of electronic and thermal Free Energies -1771.394994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5001 -3.5375 0.4693 4.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8969 -145.6051 -148.1366 19.3025 -2.1549 9.6105

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