GENERAL INFO

Title: 000087580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 1 O 4 P 1 S 1
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: -1522.51617435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8204 -1.3441 -3.6445 6.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2296 -108.2233 -128.4819 -1.2117 -3.0084 -1.5055

JOB |

Energies

Energy Value Units
SCF Done: -1522.51603923 Eh
Zero-point correction 0.258551 Eh
Thermal correction to Energy 0.278542 Eh
Thermal correction to Enthalpy 0.279486 Eh
Thermal correction to Gibbs Free Energy 0.207533 Eh
Sum of electronic and zero-point Energies -1522.257489 Eh
Sum of electronic and thermal Energies -1522.237497 Eh
Sum of electronic and thermal Enthalpies -1522.236553 Eh
Sum of electronic and thermal Free Energies -1522.308506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8995 2.3353 -2.9532 6.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3902 -108.7678 -126.7866 -4.7698 2.5678 2.7563

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