GENERAL INFO

Title: 000097015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -800.510344932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7017 0.2473 0.6431 5.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4342 -65.7974 -74.2176 3.4648 1.3069 -0.3940

JOB |

Energies

Energy Value Units
SCF Done: -800.510335509 Eh
Zero-point correction 0.152626 Eh
Thermal correction to Energy 0.164052 Eh
Thermal correction to Enthalpy 0.164996 Eh
Thermal correction to Gibbs Free Energy 0.112310 Eh
Sum of electronic and zero-point Energies -800.357709 Eh
Sum of electronic and thermal Energies -800.346284 Eh
Sum of electronic and thermal Enthalpies -800.345340 Eh
Sum of electronic and thermal Free Energies -800.398025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7086 0.4106 0.4758 5.7431

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3309 -65.9840 -74.0629 3.9022 0.1132 -0.4286

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