GENERAL INFO

Title: 000182082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -800.909136950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8355 0.5251 0.4764 2.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1621 -51.3869 -72.0537 1.1929 3.2126 -0.5367

JOB |

Energies

Energy Value Units
SCF Done: -800.909162984 Eh
Zero-point correction 0.169148 Eh
Thermal correction to Energy 0.178707 Eh
Thermal correction to Enthalpy 0.179651 Eh
Thermal correction to Gibbs Free Energy 0.134178 Eh
Sum of electronic and zero-point Energies -800.740015 Eh
Sum of electronic and thermal Energies -800.730456 Eh
Sum of electronic and thermal Enthalpies -800.729512 Eh
Sum of electronic and thermal Free Energies -800.774985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3162 -0.2288 -0.5074 2.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9805 -51.1721 -72.0469 -2.0884 2.9304 0.9829

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