GENERAL INFO

Title: 000062377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 1 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: -838.597354355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8672 1.7836 -0.8272 3.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0140 -70.1613 -77.7445 3.7939 3.2764 7.1090

JOB |

Energies

Energy Value Units
SCF Done: -838.597319086 Eh
Zero-point correction 0.167896 Eh
Thermal correction to Energy 0.180874 Eh
Thermal correction to Enthalpy 0.181818 Eh
Thermal correction to Gibbs Free Energy 0.129311 Eh
Sum of electronic and zero-point Energies -838.429423 Eh
Sum of electronic and thermal Energies -838.416445 Eh
Sum of electronic and thermal Enthalpies -838.415501 Eh
Sum of electronic and thermal Free Energies -838.468008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8630 1.4813 1.3034 3.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8562 -66.7753 -81.1735 -4.8972 1.9136 -3.7650

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