GENERAL INFO

Title: 000188877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 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: -955.408997183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4684 0.4780 -1.4023 2.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9862 -92.7783 -90.5213 0.5015 2.1493 5.9715

JOB |

Energies

Energy Value Units
SCF Done: -955.408938370 Eh
Zero-point correction 0.236989 Eh
Thermal correction to Energy 0.251295 Eh
Thermal correction to Enthalpy 0.252239 Eh
Thermal correction to Gibbs Free Energy 0.192987 Eh
Sum of electronic and zero-point Energies -955.171949 Eh
Sum of electronic and thermal Energies -955.157643 Eh
Sum of electronic and thermal Enthalpies -955.156699 Eh
Sum of electronic and thermal Free Energies -955.215951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5753 0.1324 -1.3604 2.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4934 -87.4488 -96.4096 1.4694 -1.3032 -4.1736

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