GENERAL INFO

Title: 000195941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -878.666197899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1355 -0.7844 1.7090 8.3500

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9669 -69.4558 -68.4113 5.6168 4.0977 0.2442

JOB |

Energies

Energy Value Units
SCF Done: -878.666184736 Eh
Zero-point correction 0.229143 Eh
Thermal correction to Energy 0.242707 Eh
Thermal correction to Enthalpy 0.243651 Eh
Thermal correction to Gibbs Free Energy 0.189023 Eh
Sum of electronic and zero-point Energies -878.437042 Eh
Sum of electronic and thermal Energies -878.423478 Eh
Sum of electronic and thermal Enthalpies -878.422534 Eh
Sum of electronic and thermal Free Energies -878.477162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6258 -3.4466 0.2614 8.3726

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7671 -67.8912 -70.0982 -1.9864 1.4713 -0.5345

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