GENERAL INFO

Title: 000018170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15669
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: -761.253563959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3326 0.0325 -0.5812 5.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8247 -59.5216 -68.0807 0.1720 -1.3197 0.0398

JOB |

Energies

Energy Value Units
SCF Done: -761.253561868 Eh
Zero-point correction 0.125678 Eh
Thermal correction to Energy 0.135202 Eh
Thermal correction to Enthalpy 0.136146 Eh
Thermal correction to Gibbs Free Energy 0.088606 Eh
Sum of electronic and zero-point Energies -761.127883 Eh
Sum of electronic and thermal Energies -761.118360 Eh
Sum of electronic and thermal Enthalpies -761.117416 Eh
Sum of electronic and thermal Free Energies -761.164956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3473 -0.0058 0.4269 5.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6870 -59.5202 -67.9416 0.0266 -0.2650 -0.0111

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