GENERAL INFO

Title: 000074531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -670.334842211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3523 -0.8990 0.0746 0.9685

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4403 -54.3022 -59.0498 1.7787 -0.2587 -0.4044

JOB |

Energies

Energy Value Units
SCF Done: -670.334837245 Eh
Zero-point correction 0.147172 Eh
Thermal correction to Energy 0.156764 Eh
Thermal correction to Enthalpy 0.157708 Eh
Thermal correction to Gibbs Free Energy 0.112121 Eh
Sum of electronic and zero-point Energies -670.187665 Eh
Sum of electronic and thermal Energies -670.178073 Eh
Sum of electronic and thermal Enthalpies -670.177129 Eh
Sum of electronic and thermal Free Energies -670.222716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3944 0.8845 0.0033 0.9685

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5716 -53.7429 -59.0848 1.9280 -0.0005 0.0003

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