GENERAL INFO

Title: 000047755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 O 5 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: -1465.84681706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6863 -1.4755 0.2727 1.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1141 -148.0432 -130.2041 9.7557 9.0220 -2.0366

JOB |

Energies

Energy Value Units
SCF Done: -1465.84688635 Eh
Zero-point correction 0.333271 Eh
Thermal correction to Energy 0.358592 Eh
Thermal correction to Enthalpy 0.359536 Eh
Thermal correction to Gibbs Free Energy 0.276200 Eh
Sum of electronic and zero-point Energies -1465.513616 Eh
Sum of electronic and thermal Energies -1465.488295 Eh
Sum of electronic and thermal Enthalpies -1465.487351 Eh
Sum of electronic and thermal Free Energies -1465.570687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6507 1.5065 -0.1717 1.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5696 -146.8417 -134.6412 -7.9010 -8.2878 -5.9447

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