GENERAL INFO

Title: 000016248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 2 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: -1030.54861824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2628 -0.0019 0.4285 2.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6557 -89.6762 -100.1871 0.0109 -11.5306 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -1030.54861975 Eh
Zero-point correction 0.238307 Eh
Thermal correction to Energy 0.255085 Eh
Thermal correction to Enthalpy 0.256029 Eh
Thermal correction to Gibbs Free Energy 0.192234 Eh
Sum of electronic and zero-point Energies -1030.310313 Eh
Sum of electronic and thermal Energies -1030.293535 Eh
Sum of electronic and thermal Enthalpies -1030.292590 Eh
Sum of electronic and thermal Free Energies -1030.356386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2641 0.0016 -0.4216 2.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5221 -89.6762 -100.1938 -0.0053 11.7285 0.0021

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