GENERAL INFO

Title: 000139371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -632.271187187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0868 1.2669 0.2158 1.6831

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9700 -51.6956 -52.4446 -1.9464 0.6559 -0.1614

JOB |

Energies

Energy Value Units
SCF Done: -632.271155423 Eh
Zero-point correction 0.144039 Eh
Thermal correction to Energy 0.151668 Eh
Thermal correction to Enthalpy 0.152612 Eh
Thermal correction to Gibbs Free Energy 0.112040 Eh
Sum of electronic and zero-point Energies -632.127116 Eh
Sum of electronic and thermal Energies -632.119488 Eh
Sum of electronic and thermal Enthalpies -632.118543 Eh
Sum of electronic and thermal Free Energies -632.159115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1658 1.1926 0.2259 1.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1057 -50.9365 -52.4707 -2.0620 0.5388 -0.1560

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