GENERAL INFO

Title: 000287368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NS
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: -763.686021700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0473 -0.0002 1.1842 2.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9200 -62.1074 -73.4019 0.0029 -8.0016 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -763.686016005 Eh
Zero-point correction 0.170831 Eh
Thermal correction to Energy 0.181887 Eh
Thermal correction to Enthalpy 0.182831 Eh
Thermal correction to Gibbs Free Energy 0.132750 Eh
Sum of electronic and zero-point Energies -763.515185 Eh
Sum of electronic and thermal Energies -763.504129 Eh
Sum of electronic and thermal Enthalpies -763.503185 Eh
Sum of electronic and thermal Free Energies -763.553266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0712 0.0000 1.1419 2.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6616 -62.1072 -72.8907 0.0005 7.9649 -0.0003

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