GENERAL INFO

Title: 000021580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -915.131635666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1052 0.4902 -0.0177 6.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3861 -87.8434 -77.7925 -5.7075 -0.1258 -0.0608

JOB |

Energies

Energy Value Units
SCF Done: -915.131663131 Eh
Zero-point correction 0.198430 Eh
Thermal correction to Energy 0.213534 Eh
Thermal correction to Enthalpy 0.214479 Eh
Thermal correction to Gibbs Free Energy 0.152404 Eh
Sum of electronic and zero-point Energies -914.933234 Eh
Sum of electronic and thermal Energies -914.918129 Eh
Sum of electronic and thermal Enthalpies -914.917185 Eh
Sum of electronic and thermal Free Energies -914.979259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1165 -0.3206 0.0017 6.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9813 -88.1303 -77.7919 6.5934 -0.0058 -0.0006

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