GENERAL INFO

Title: 000006205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -839.062435121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7395 2.1131 0.8115 2.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5646 -67.7394 -70.1988 5.3741 -3.7964 4.6220

JOB |

Energies

Energy Value Units
SCF Done: -839.062473089 Eh
Zero-point correction 0.189531 Eh
Thermal correction to Energy 0.202542 Eh
Thermal correction to Enthalpy 0.203486 Eh
Thermal correction to Gibbs Free Energy 0.148037 Eh
Sum of electronic and zero-point Energies -838.872943 Eh
Sum of electronic and thermal Energies -838.859932 Eh
Sum of electronic and thermal Enthalpies -838.858987 Eh
Sum of electronic and thermal Free Energies -838.914436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0183 2.1502 -0.0966 2.3811

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2091 -63.6301 -73.0079 -2.3189 -5.4904 -2.5015

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