GENERAL INFO

Title: 000264183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163266
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: -673.929388308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0824 -1.6862 -0.0074 1.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7396 -62.1160 -60.5140 0.3818 0.0001 -0.0080

JOB |

Energies

Energy Value Units
SCF Done: -673.929389101 Eh
Zero-point correction 0.213457 Eh
Thermal correction to Energy 0.224414 Eh
Thermal correction to Enthalpy 0.225358 Eh
Thermal correction to Gibbs Free Energy 0.177405 Eh
Sum of electronic and zero-point Energies -673.715932 Eh
Sum of electronic and thermal Energies -673.704975 Eh
Sum of electronic and thermal Enthalpies -673.704031 Eh
Sum of electronic and thermal Free Energies -673.751984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1029 1.6852 -0.0008 1.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7302 -61.9449 -60.5139 0.3061 -0.0006 0.0003

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