GENERAL INFO

Title: 000124602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -803.129177567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0030 0.8678 -1.3286 2.5554

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4188 -74.2094 -69.0494 3.1568 -2.3464 2.4551

JOB |

Energies

Energy Value Units
SCF Done: -803.129180065 Eh
Zero-point correction 0.213895 Eh
Thermal correction to Energy 0.225978 Eh
Thermal correction to Enthalpy 0.226922 Eh
Thermal correction to Gibbs Free Energy 0.175318 Eh
Sum of electronic and zero-point Energies -802.915285 Eh
Sum of electronic and thermal Energies -802.903202 Eh
Sum of electronic and thermal Enthalpies -802.902258 Eh
Sum of electronic and thermal Free Energies -802.953862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1137 -1.0047 1.0261 2.5554

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2209 -74.3060 -68.0154 -3.6962 1.6211 0.7997

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