GENERAL INFO

Title: 000044787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 N 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: -729.194610156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3039 1.0059 0.1463 2.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2672 -66.4585 -64.1703 -2.7885 -10.2912 -0.1656

JOB |

Energies

Energy Value Units
SCF Done: -729.194617276 Eh
Zero-point correction 0.229900 Eh
Thermal correction to Energy 0.242811 Eh
Thermal correction to Enthalpy 0.243755 Eh
Thermal correction to Gibbs Free Energy 0.189449 Eh
Sum of electronic and zero-point Energies -728.964717 Eh
Sum of electronic and thermal Energies -728.951806 Eh
Sum of electronic and thermal Enthalpies -728.950862 Eh
Sum of electronic and thermal Free Energies -729.005169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3272 0.9517 -0.1394 2.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4996 -66.5088 -64.3856 3.4837 -10.5092 0.4713

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