GENERAL INFO

Title: 000289122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NS
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: -877.867510311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0894 3.0222 0.8309 3.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8426 -71.3624 -88.7572 6.9047 3.1112 -1.2417

JOB |

Energies

Energy Value Units
SCF Done: -877.867537561 Eh
Zero-point correction 0.192237 Eh
Thermal correction to Energy 0.202769 Eh
Thermal correction to Enthalpy 0.203713 Eh
Thermal correction to Gibbs Free Energy 0.155937 Eh
Sum of electronic and zero-point Energies -877.675301 Eh
Sum of electronic and thermal Energies -877.664769 Eh
Sum of electronic and thermal Enthalpies -877.663824 Eh
Sum of electronic and thermal Free Energies -877.711601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1288 3.0320 0.7881 3.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7193 -70.0695 -88.6085 4.8945 2.8635 -1.0762

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