GENERAL INFO

Title: 000020666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -763.867932575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1089 -0.2077 -0.6732 0.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0169 -58.7984 -62.1174 3.8223 5.8497 1.0814

JOB |

Energies

Energy Value Units
SCF Done: -763.867884681 Eh
Zero-point correction 0.185699 Eh
Thermal correction to Energy 0.195754 Eh
Thermal correction to Enthalpy 0.196698 Eh
Thermal correction to Gibbs Free Energy 0.149440 Eh
Sum of electronic and zero-point Energies -763.682186 Eh
Sum of electronic and thermal Energies -763.672131 Eh
Sum of electronic and thermal Enthalpies -763.671187 Eh
Sum of electronic and thermal Free Energies -763.718445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1100 0.2410 0.6619 0.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0203 -58.5048 -62.3185 -3.4664 -5.4453 1.0081

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