GENERAL INFO

Title: 000078891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 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: -761.253544258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2153 0.8640 1.8606 5.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3842 -59.8457 -67.5940 1.1026 -0.0133 -2.5118

JOB |

Energies

Energy Value Units
SCF Done: -761.253531274 Eh
Zero-point correction 0.125394 Eh
Thermal correction to Energy 0.134974 Eh
Thermal correction to Enthalpy 0.135918 Eh
Thermal correction to Gibbs Free Energy 0.088214 Eh
Sum of electronic and zero-point Energies -761.128137 Eh
Sum of electronic and thermal Energies -761.118557 Eh
Sum of electronic and thermal Enthalpies -761.117613 Eh
Sum of electronic and thermal Free Energies -761.165317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2776 -0.0003 -1.8851 5.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3012 -59.0639 -67.9024 -0.1816 0.9133 0.1488

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