GENERAL INFO

Title: 000095533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -801.987183808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2506 -1.2216 -1.1547 3.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6908 -76.0105 -68.3499 6.4996 -2.3869 2.1209

JOB |

Energies

Energy Value Units
SCF Done: -801.987238742 Eh
Zero-point correction 0.192391 Eh
Thermal correction to Energy 0.203645 Eh
Thermal correction to Enthalpy 0.204589 Eh
Thermal correction to Gibbs Free Energy 0.156043 Eh
Sum of electronic and zero-point Energies -801.794847 Eh
Sum of electronic and thermal Energies -801.783594 Eh
Sum of electronic and thermal Enthalpies -801.782650 Eh
Sum of electronic and thermal Free Energies -801.831196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1636 -1.0924 1.4795 3.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7812 -76.9955 -67.7208 -7.2487 -1.7739 -0.4215

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