GENERAL INFO

Title: 000280925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16S
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: -673.924937082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5840 -1.6994 -0.0813 1.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9016 -61.6940 -61.2493 5.1655 0.2457 -0.0296

JOB |

Energies

Energy Value Units
SCF Done: -673.924954245 Eh
Zero-point correction 0.213197 Eh
Thermal correction to Energy 0.225029 Eh
Thermal correction to Enthalpy 0.225974 Eh
Thermal correction to Gibbs Free Energy 0.175395 Eh
Sum of electronic and zero-point Energies -673.711757 Eh
Sum of electronic and thermal Energies -673.699925 Eh
Sum of electronic and thermal Enthalpies -673.698981 Eh
Sum of electronic and thermal Free Energies -673.749560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6346 1.6833 -0.0003 1.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8404 -61.2261 -61.2476 -4.7483 0.0129 -0.0005

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