GENERAL INFO

Title: 000170208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -746.415175680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2536 -0.2073 -0.1657 1.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4629 -59.8114 -70.2818 1.8584 1.6895 0.3985

JOB |

Energies

Energy Value Units
SCF Done: -746.415167826 Eh
Zero-point correction 0.156996 Eh
Thermal correction to Energy 0.167155 Eh
Thermal correction to Enthalpy 0.168100 Eh
Thermal correction to Gibbs Free Energy 0.120668 Eh
Sum of electronic and zero-point Energies -746.258172 Eh
Sum of electronic and thermal Energies -746.248012 Eh
Sum of electronic and thermal Enthalpies -746.247068 Eh
Sum of electronic and thermal Free Energies -746.294500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2697 -0.0594 0.1604 1.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4287 -59.3456 -70.2986 -1.1422 1.4624 0.1918

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