GENERAL INFO

Title: 000138781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71812
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: -761.264366565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8718 -4.4482 0.4897 5.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5225 -60.3918 -69.0563 -11.7713 0.8529 -1.7476

JOB |

Energies

Energy Value Units
SCF Done: -761.264361466 Eh
Zero-point correction 0.125543 Eh
Thermal correction to Energy 0.135054 Eh
Thermal correction to Enthalpy 0.135998 Eh
Thermal correction to Gibbs Free Energy 0.090205 Eh
Sum of electronic and zero-point Energies -761.138818 Eh
Sum of electronic and thermal Energies -761.129308 Eh
Sum of electronic and thermal Enthalpies -761.128363 Eh
Sum of electronic and thermal Free Energies -761.174157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4498 -5.9007 0.0108 5.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7583 -74.5676 -69.3337 -1.4359 0.0130 -0.0052

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