GENERAL INFO

Title: 000220591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7NS
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: -761.296294826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7172 0.4224 0.0071 2.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7051 -58.8753 -72.5146 -4.7829 0.0345 -0.0145

JOB |

Energies

Energy Value Units
SCF Done: -761.296296711 Eh
Zero-point correction 0.128230 Eh
Thermal correction to Energy 0.136552 Eh
Thermal correction to Enthalpy 0.137496 Eh
Thermal correction to Gibbs Free Energy 0.095339 Eh
Sum of electronic and zero-point Energies -761.168066 Eh
Sum of electronic and thermal Energies -761.159745 Eh
Sum of electronic and thermal Enthalpies -761.158801 Eh
Sum of electronic and thermal Free Energies -761.200957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7450 0.1627 0.0072 2.7499

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7726 -57.8127 -72.5142 -5.2181 0.0315 -0.0111

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