GENERAL INFO

Title: 000229348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16OS
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: -939.350047042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0304 -0.8539 0.6624 1.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7723 -96.0975 -89.2111 4.2677 -0.7402 1.3751

JOB |

Energies

Energy Value Units
SCF Done: -939.349991047 Eh
Zero-point correction 0.248270 Eh
Thermal correction to Energy 0.263478 Eh
Thermal correction to Enthalpy 0.264422 Eh
Thermal correction to Gibbs Free Energy 0.202309 Eh
Sum of electronic and zero-point Energies -939.101721 Eh
Sum of electronic and thermal Energies -939.086513 Eh
Sum of electronic and thermal Enthalpies -939.085569 Eh
Sum of electronic and thermal Free Energies -939.147683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1666 -0.9316 -0.0240 1.4931

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6572 -94.1562 -91.9526 0.8523 0.3188 -3.7018

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